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

• ChemBase编号: 619104
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c12nc([nH]c2cccc1C(=O)NCc1c(N2CCN(CC2)C)nccc1)C
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)c1cccc2c1nc([nH]2)C
• InChI: InChI=1S/C20H24N6O/c1-14-23-17-7-3-6-16(18(17)24-14)20(27)22-13-15-5-4-8-21-19(15)26-11-9-25(2)10-12-26/h3-8H,9-13H2,1-2H3,(H,22,27)(H,23,24)
• InChIKey: HBBYGRQTYNTEBX-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}-1H-1,3-benzodiazole-4-carboxamide
• IUPAC传统名: 2-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-1H-1,3-benzodiazole-4-carboxamide
• 别名: 2-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-1H-benzimidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.529632
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6803632
• LogD (pH = 7.4): 1.2009044
• Log P: 1.5133067
• 摩尔折射率: 106.6322 cm^3
• 极化性: 40.927036 Å^3
• 极化表面积: 77.15 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: 4
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.69
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 4