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N-[1-(methylcarbamoyl)cyclohexyl]-2-(phenylamino)pyrimidine-5-carboxamide
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ChemBase ID:
370315
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Molecular Formular:
C19H23N5O2
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Molecular Mass:
353.41822
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Monoisotopic Mass:
353.185175
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SMILES and InChIs
SMILES:
C(=O)(NC1(C(=O)NC)CCCCC1)c1cnc(nc1)Nc1ccccc1
Canonical SMILES:
CNC(=O)C1(CCCCC1)NC(=O)c1cnc(nc1)Nc1ccccc1
InChI:
InChI=1S/C19H23N5O2/c1-20-17(26)19(10-6-3-7-11-19)24-16(25)14-12-21-18(22-13-14)23-15-8-4-2-5-9-15/h2,4-5,8-9,12-13H,3,6-7,10-11H2,1H3,(H,20,26)(H,24,25)(H,21,22,23)
InChIKey:
VLSAULYPWPCUOA-UHFFFAOYSA-N
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Cite this record
CBID:370315 http://www.chembase.cn/molecule-370315.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[1-(methylcarbamoyl)cyclohexyl]-2-(phenylamino)pyrimidine-5-carboxamide
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IUPAC Traditional name
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N-[1-(methylcarbamoyl)cyclohexyl]-2-(phenylamino)pyrimidine-5-carboxamide
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Synonyms
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2-anilino-N-{1-[(methylamino)carbonyl]cyclohexyl}pyrimidine-5-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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12.763944
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H Acceptors
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5
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H Donor
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3
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LogD (pH = 5.5)
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2.1648927
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LogD (pH = 7.4)
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2.1648962
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Log P
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2.1648982
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Molar Refractivity
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98.9871 cm3
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Polarizability
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37.332203 Å3
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Polar Surface Area
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96.01 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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3
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Log P
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0.97
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LOG S
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-2.6
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Polar Surface Area
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96.01 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