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

• ChemBase编号: 546135
• 分子式: C22H24N6O2
• 平均质量: 404.46496
• 单一同位素质量: 404.19607404
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCc1nc3c([nH]1)cccc3C)c2)N1CCOCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(n2C)N1CCOCC1)NCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C22H24N6O2/c1-14-4-3-5-16-20(14)26-19(24-16)13-23-21(29)15-6-7-18-17(12-15)25-22(27(18)2)28-8-10-30-11-9-28/h3-7,12H,8-11,13H2,1-2H3,(H,23,29)(H,24,26)
• InChIKey: XISDIWYFZMZANV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.986746
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3415303
• LogD (pH = 7.4): 2.722274
• Log P: 2.728609
• 摩尔折射率: 114.708 cm^3
• 极化性: 45.21871 Å^3
• 极化表面积: 88.07 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: 2.14
• LOG S: -5.09
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 4