2-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-3-oxo-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

• ChemBase编号: 672456
• 分子式: C19H27N7O2
• 平均质量: 385.46338
• 单一同位素质量: 385.22262314
• SMILES: n12c(=O)n(nc1CCC(C2)C(=O)NCc1c(N2CCN(CC2)C)nccc1)C
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)C1CCc2n(C1)c(=O)n(n2)C
• InChI: InChI=1S/C19H27N7O2/c1-23-8-10-25(11-9-23)17-14(4-3-7-20-17)12-21-18(27)15-5-6-16-22-24(2)19(28)26(16)13-15/h3-4,7,15H,5-6,8-13H2,1-2H3,(H,21,27)
• InChIKey: YOPFAVCMPPIJDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-3-oxo-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
• IUPAC传统名: 2-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-3-oxo-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
• 别名: 2-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-3-oxo-2,3,5,6,7,8-hexahydro[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.306087
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5846102
• LogD (pH = 7.4): 0.10171203
• Log P: 0.41087243
• 摩尔折射率: 106.508 cm^3
• 极化性: 40.00738 Å^3
• 极化表面积: 84.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -2.72
• LOG S: -1.0
• 极化表面积: 88.29 Å^2
• 可自由旋转的化学键: 4