N-[2-(diethylamino)ethyl]-5-(2-methoxyacetamido)-1-methyl-2-(pyridin-4-yl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 412121
• 分子式: C23H30N6O3
• 平均质量: 438.5227
• 单一同位素质量: 438.23793885
• SMILES: n1(c(nc2c1c(C(=O)NCCN(CC)CC)cc(c2)NC(=O)COC)c1ccncc1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NCCN(CC)CC)C)c1ccncc1
• InChI: InChI=1S/C23H30N6O3/c1-5-29(6-2)12-11-25-23(31)18-13-17(26-20(30)15-32-4)14-19-21(18)28(3)22(27-19)16-7-9-24-10-8-16/h7-10,13-14H,5-6,11-12,15H2,1-4H3,(H,25,31)(H,26,30)
• InChIKey: VXRFYTUMRJZJDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-5-(2-methoxyacetamido)-1-methyl-2-(pyridin-4-yl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: N-[2-(diethylamino)ethyl]-6-(2-methoxyacetamido)-3-methyl-2-(pyridin-4-yl)-1,3-benzodiazole-4-carboxamide
• 别名: N-[2-(diethylamino)ethyl]-5-[(methoxyacetyl)amino]-1-methyl-2-(4-pyridinyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.3715515
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0967407
• LogD (pH = 7.4): -0.488113
• Log P: 1.1604435
• 摩尔折射率: 135.6177 cm^3
• 极化性: 48.60053 Å^3
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.76
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 6