N-methyl-5-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 689138
• Molecular Formular: C18H25N7O
• Molecular Mass: 355.4374
• Monoisotopic Mass: 355.21205846
• SMILES: c1(c2c(n[nH]1)CCN(C2)Cc1cnc(nc1)N1CCCCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1[nH]nc2c1CN(CC2)Cc1cnc(nc1)N1CCCCC1
• InChI: InChI=1S/C18H25N7O/c1-19-17(26)16-14-12-24(8-5-15(14)22-23-16)11-13-9-20-18(21-10-13)25-6-3-2-4-7-25/h9-10H,2-8,11-12H2,1H3,(H,19,26)(H,22,23)
• InChIKey: VBQYBIZJRXIREP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: N-methyl-5-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: N-methyl-5-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.396115
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.022491561
• LogD (pH = 7.4): 0.6954299
• Log P: 0.72101474
• Molar Refractivity: 102.666 cm^3
• Polarizability: 37.34097 Å^3
• Polar Surface Area: 90.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.44
• LOG S: -2.73
• Polar Surface Area: 90.04 Å^2
• Rotatable Bonds: 4