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N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-2-(phenylamino)pyrimidine-5-carboxamide
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ChemBase ID:
460065
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Molecular Formular:
C19H18N6O
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Molecular Mass:
346.38582
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Monoisotopic Mass:
346.15420923
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SMILES and InChIs
SMILES:
n1c2c(cnc1CNC(=O)c1cnc(nc1)Nc1ccccc1)CCC2
Canonical SMILES:
O=C(c1cnc(nc1)Nc1ccccc1)NCc1ncc2c(n1)CCC2
InChI:
InChI=1S/C19H18N6O/c26-18(21-12-17-20-9-13-5-4-8-16(13)25-17)14-10-22-19(23-11-14)24-15-6-2-1-3-7-15/h1-3,6-7,9-11H,4-5,8,12H2,(H,21,26)(H,22,23,24)
InChIKey:
BJDYUFJOXFSMCW-UHFFFAOYSA-N
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Cite this record
CBID:460065 http://www.chembase.cn/molecule-460065.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-2-(phenylamino)pyrimidine-5-carboxamide
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IUPAC Traditional name
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N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-2-(phenylamino)pyrimidine-5-carboxamide
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Synonyms
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2-anilino-N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-5-pyrimidinecarboxamide
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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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12.701552
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H Acceptors
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6
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H Donor
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2
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LogD (pH = 5.5)
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2.0841048
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LogD (pH = 7.4)
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2.0841296
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Log P
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2.0841322
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Molar Refractivity
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98.3746 cm3
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Polarizability
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36.39969 Å3
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Polar Surface Area
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92.69 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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5
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H Donor
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2
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Log P
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1.56
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LOG S
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-3.06
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Polar Surface Area
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92.69 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