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

• ChemBase ID: 714427
• Molecular Formular: C15H18N8O
• Molecular Mass: 326.35642
• Monoisotopic Mass: 326.16035724
• SMILES: c12c([nH]nc2CCN(c2c3c(nc(n2)C)n(nc3)C)C1)C(=O)NC
• Canonical SMILES: CNC(=O)c1[nH]nc2c1CN(CC2)c1nc(C)nc2c1cnn2C
• InChI: InChI=1S/C15H18N8O/c1-8-18-13-9(6-17-22(13)3)14(19-8)23-5-4-11-10(7-23)12(21-20-11)15(24)16-2/h6H,4-5,7H2,1-3H3,(H,16,24)(H,20,21)
• InChIKey: BDURZTLKLBOVIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -2.55
• LOG S: -0.71
• Polar Surface Area: 104.62 Å^2
• Rotatable Bonds: 2

JChem

• H Donor: 2
• LogD (pH = 5.5): 0.20448045
• LogD (pH = 7.4): 0.20046747
• Log P: 0.20477316
• Molar Refractivity: 102.1569 cm^3
• Polarizability: 32.70688 Å^3
• Polar Surface Area: 104.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 9.3893795
• H Acceptors: 6