N-methyl-5-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 623090
• Molecular Formular: C21H22N6O
• Molecular Mass: 374.43898
• Monoisotopic Mass: 374.18550935
• SMILES: c12c([nH]nc2CCN(c2nc(nc3c2CCC3)c2ccccc2)C1)C(=O)NC
• Canonical SMILES: CNC(=O)c1[nH]nc2c1CN(CC2)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C21H22N6O/c1-22-21(28)18-15-12-27(11-10-17(15)25-26-18)20-14-8-5-9-16(14)23-19(24-20)13-6-3-2-4-7-13/h2-4,6-7H,5,8-12H2,1H3,(H,22,28)(H,25,26)
• InChIKey: DBMDTSAFTPVNGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: N-methyl-5-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: N-methyl-5-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.38946
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7643402
• LogD (pH = 7.4): 3.1235979
• Log P: 3.1352584
• Molar Refractivity: 120.2173 cm^3
• Polarizability: 40.382877 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.16
• LOG S: -2.92
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 3