1-methyl-N-[(3-methylpyridin-2-yl)methyl]-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 541632
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCc1ncccc1C)c2)N1CCOCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(n2C)N1CCOCC1)NCc1ncccc1C
• InChI: InChI=1S/C20H23N5O2/c1-14-4-3-7-21-17(14)13-22-19(26)15-5-6-18-16(12-15)23-20(24(18)2)25-8-10-27-11-9-25/h3-7,12H,8-11,13H2,1-2H3,(H,22,26)
• InChIKey: GYHDJPGDVKAWGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(3-methylpyridin-2-yl)methyl]-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-methyl-N-[(3-methylpyridin-2-yl)methyl]-2-(morpholin-4-yl)-1,3-benzodiazole-5-carboxamide
• 别名: 1-methyl-N-[(3-methyl-2-pyridinyl)methyl]-2-(4-morpholinyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.522348
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0191202
• LogD (pH = 7.4): 2.2298036
• Log P: 2.2329838
• 摩尔折射率: 103.7914 cm^3
• 极化性: 39.999832 Å^3
• 极化表面积: 72.28 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: 1
• Log P: 1.35
• LOG S: -1.72
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4