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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

ChemBase ID: 360283
Molecular Formular: C23H29N5O3S
Molecular Mass: 455.57306
Monoisotopic Mass: 455.19911081
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

Cite this record

CBID:360283 http://www.chembase.cn/molecule-360283.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2,2-dimethyloxan-4-yl)-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)-1H-pyrazole-4-carboxamide
IUPAC Traditional name
N-(2,2-dimethyloxan-4-yl)-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)pyrazole-4-carboxamide
Synonyms
N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-5-(methoxymethyl)-1H-pyrazole-4-carboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 16786945 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 13.148095  H Acceptors
H Donor LogD (pH = 5.5) 3.4480097 
LogD (pH = 7.4) 3.4480104  Log P 3.4480112 
Molar Refractivity 125.9648 cm3 Polarizability 48.165913 Å3
Polar Surface Area 91.16 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.16  LOG S -6.3 
Polar Surface Area 91.16 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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