N-(dicyclopropylmethyl)-5-(2-methoxyacetamido)-N,1-dimethyl-2-(pyridin-4-yl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 323159
• 分子式: C25H29N5O3
• 平均质量: 447.52946
• 单一同位素质量: 447.22703981
• SMILES: n1(c(nc2c1c(C(=O)N(C(C1CC1)C1CC1)C)cc(c2)NC(=O)COC)c1ccncc1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N(C(C1CC1)C1CC1)C)C)c1ccncc1
• InChI: InChI=1S/C25H29N5O3/c1-29-23-19(25(32)30(2)22(15-4-5-15)16-6-7-16)12-18(27-21(31)14-33-3)13-20(23)28-24(29)17-8-10-26-11-9-17/h8-13,15-16,22H,4-7,14H2,1-3H3,(H,27,31)
• InChIKey: VYHZGQQMOBRZAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.373094
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2378528
• LogD (pH = 7.4): 2.2723238
• Log P: 2.2727807
• 摩尔折射率: 136.5523 cm^3
• 极化性: 49.29918 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.06
• LOG S: -5.17
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7