2-(1H-1,3-benzodiazol-1-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}propanamide

• ChemBase编号: 623683
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n1(cnc2c1cccc2)C(C(=O)NCc1c(N2CCN(CC2)C)nccc1)C
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)C(n1cnc2c1cccc2)C
• InChI: InChI=1S/C21H26N6O/c1-16(27-15-24-18-7-3-4-8-19(18)27)21(28)23-14-17-6-5-9-22-20(17)26-12-10-25(2)11-13-26/h3-9,15-16H,10-14H2,1-2H3,(H,23,28)
• InChIKey: OVFGIGKWFXSCHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-1-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}propanamide
• IUPAC传统名: 2-(1,3-benzodiazol-1-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}propanamide
• 别名: 2-(1H-benzimidazol-1-yl)-N-{[2-(4-methyl-1-piperazinyl)-3-pyridinyl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.149739
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.25719222
• LogD (pH = 7.4): 1.6888182
• Log P: 2.0030828
• 摩尔折射率: 110.4105 cm^3
• 极化性: 43.06312 Å^3
• 极化表面积: 66.29 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: 5
• 质子供体: 1
• Log P: 0.95
• LOG S: -3.22
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5