1-benzyl-2-methyl-5-(2-methylpropanamido)-N-[(6-methylpyridin-2-yl)methyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 337110
• 分子式: C27H29N5O2
• 平均质量: 455.55146
• 单一同位素质量: 455.23212519
• SMILES: n1(c2c(C(=O)NCc3nc(ccc3)C)cc(NC(=O)C(C)C)cc2nc1C)Cc1ccccc1
• Canonical SMILES: Cc1cccc(n1)CNC(=O)c1cc(NC(=O)C(C)C)cc2c1n(Cc1ccccc1)c(n2)C
• InChI: InChI=1S/C27H29N5O2/c1-17(2)26(33)31-22-13-23(27(34)28-15-21-12-8-9-18(3)29-21)25-24(14-22)30-19(4)32(25)16-20-10-6-5-7-11-20/h5-14,17H,15-16H2,1-4H3,(H,28,34)(H,31,33)
• InChIKey: RVKYRFBJZHUEDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-2-methyl-5-(2-methylpropanamido)-N-[(6-methylpyridin-2-yl)methyl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 3-benzyl-2-methyl-6-(2-methylpropanamido)-N-[(6-methylpyridin-2-yl)methyl]-1,3-benzodiazole-4-carboxamide
• 别名: 1-benzyl-5-(isobutyrylamino)-2-methyl-N-[(6-methyl-2-pyridinyl)methyl]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.291101
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2994592
• LogD (pH = 7.4): 3.6010141
• Log P: 3.6059096
• 摩尔折射率: 133.483 cm^3
• 极化性: 51.470825 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.34
• LOG S: -6.67
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 6