1-methyl-N-[2-(6-methylpyridin-2-yl)ethyl]-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 404490
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCCc1nc(ccc1)C)c2)N1CCOCC1
• Canonical SMILES: Cc1cccc(n1)CCNC(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1
• InChI: InChI=1S/C21H25N5O2/c1-15-4-3-5-17(23-15)8-9-22-20(27)16-6-7-19-18(14-16)24-21(25(19)2)26-10-12-28-13-11-26/h3-7,14H,8-13H2,1-2H3,(H,22,27)
• InChIKey: RKGBIJDNNMXMLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(6-methylpyridin-2-yl)ethyl]-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-methyl-N-[2-(6-methylpyridin-2-yl)ethyl]-2-(morpholin-4-yl)-1,3-benzodiazole-5-carboxamide
• 别名: 1-methyl-N-[2-(6-methyl-2-pyridinyl)ethyl]-2-(4-morpholinyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.669091
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.741722
• LogD (pH = 7.4): 2.0825362
• Log P: 2.0879452
• 摩尔折射率: 108.0411 cm^3
• 极化性: 41.843117 Å^3
• 极化表面积: 72.28 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: 1
• Log P: 1.28
• LOG S: -1.76
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5