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N-(2,2-dimethyloxan-4-yl)-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)-1H-pyrazole-4-carboxamide
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ChemBase ID:
360283
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Molecular Formular:
C23H29N5O3S
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Molecular Mass:
455.57306
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Monoisotopic Mass:
455.19911081
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SMILES and InChIs
SMILES:
n1(c(c(C(=O)NC2CC(OCC2)(C)C)cn1)COC)c1nc(c2c(sc(c2)C)C)ccn1
Canonical SMILES:
COCc1c(cnn1c1nccc(n1)c1cc(sc1C)C)C(=O)NC1CCOC(C1)(C)C
InChI:
InChI=1S/C23H29N5O3S/c1-14-10-17(15(2)32-14)19-6-8-24-22(27-19)28-20(13-30-5)18(12-25-28)21(29)26-16-7-9-31-23(3,4)11-16/h6,8,10,12,16H,7,9,11,13H2,1-5H3,(H,26,29)
InChIKey:
AIFHBPFCMYQQRM-UHFFFAOYSA-N
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Cite this record
CBID:360283 http://www.chembase.cn/molecule-360283.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-(2,2-dimethyloxan-4-yl)-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)-1H-pyrazole-4-carboxamide
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IUPAC Traditional name
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N-(2,2-dimethyloxan-4-yl)-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)pyrazole-4-carboxamide
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Synonyms
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N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-5-(methoxymethyl)-1H-pyrazole-4-carboxamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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13.148095
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H Acceptors
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6
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H Donor
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1
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LogD (pH = 5.5)
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3.4480097
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LogD (pH = 7.4)
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3.4480104
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Log P
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3.4480112
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Molar Refractivity
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125.9648 cm3
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Polarizability
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48.165913 Å3
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Polar Surface Area
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91.16 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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7
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H Donor
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1
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Log P
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2.16
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LOG S
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-6.3
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Polar Surface Area
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91.16 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent