N-methyl-4-[1-(3-methylbutyl)-1H-1,3-benzodiazol-2-yl]-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide

• ChemBase编号: 579835
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c12c(NC(=O)CC2c2n(c3c(n2)cccc3)CCC(C)C)[nH]nc1C(=O)NC
• Canonical SMILES: CNC(=O)c1n[nH]c2c1C(CC(=O)N2)c1nc2c(n1CCC(C)C)cccc2
• InChI: InChI=1S/C20H24N6O2/c1-11(2)8-9-26-14-7-5-4-6-13(14)22-19(26)12-10-15(27)23-18-16(12)17(24-25-18)20(28)21-3/h4-7,11-12H,8-10H2,1-3H3,(H,21,28)(H2,23,24,25,27)
• InChIKey: VODXMJUBCGVQND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-[1-(3-methylbutyl)-1H-1,3-benzodiazol-2-yl]-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• IUPAC传统名: N-methyl-4-[1-(3-methylbutyl)-1,3-benzodiazol-2-yl]-6-oxo-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• 别名: N-methyl-4-[1-(3-methylbutyl)-1H-benzimidazol-2-yl]-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.725336
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9104124
• LogD (pH = 7.4): 1.8690927
• Log P: 2.0335138
• 摩尔折射率: 107.054 cm^3
• 极化性: 40.85054 Å^3
• 极化表面积: 104.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.01
• LOG S: -3.69
• 极化表面积: 104.7 Å^2
• 可自由旋转的化学键: 5