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

• ChemBase编号: 409402
• 分子式: C27H36N6O3
• 平均质量: 492.61314
• 单一同位素质量: 492.28488904
• SMILES: c1(n(c2c(C(=O)N(CC3CN(CCC3)CC)C)cc(cc2n1)NC(=O)COC)CC)c1cnccc1
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N(CC1CCCN(C1)CC)C)CC)c1cccnc1
• InChI: InChI=1S/C27H36N6O3/c1-5-32-12-8-9-19(17-32)16-31(3)27(35)22-13-21(29-24(34)18-36-4)14-23-25(22)33(6-2)26(30-23)20-10-7-11-28-15-20/h7,10-11,13-15,19H,5-6,8-9,12,16-18H2,1-4H3,(H,29,34)
• InChIKey: WAUFQMLIQYEKHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.373378
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3920531
• LogD (pH = 7.4): 0.16115084
• Log P: 1.8944386
• 摩尔折射率: 152.6656 cm^3
• 极化性: 55.24318 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.14
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 6