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

• ChemBase编号: 531129
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCc1n(C3CC3)cnc1)c2)N1CCOCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(n2C)N1CCOCC1)NCc1cncn1C1CC1
• InChI: InChI=1S/C20H24N6O2/c1-24-18-5-2-14(10-17(18)23-20(24)25-6-8-28-9-7-25)19(27)22-12-16-11-21-13-26(16)15-3-4-15/h2,5,10-11,13,15H,3-4,6-9,12H2,1H3,(H,22,27)
• InChIKey: VLMDMAPZKAOCPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.645203
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7207635
• LogD (pH = 7.4): 1.3134186
• Log P: 1.3465346
• 摩尔折射率: 106.3695 cm^3
• 极化性: 40.66961 Å^3
• 极化表面积: 77.21 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: 0.32
• LOG S: -3.56
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 5