N-(2-cyclobutyl-1-methyl-7-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}-1H-1,3-benzodiazol-5-yl)-2-methoxyacetamide

• ChemBase编号: 342396
• 分子式: C27H34N6O3
• 平均质量: 490.59726
• 单一同位素质量: 490.26923898
• SMILES: n1(c(nc2c1c(C(=O)N1CCN(Cc3ncccc3C)CC1)cc(c2)NC(=O)COC)C1CCC1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N1CCN(CC1)Cc1ncccc1C)C)C1CCC1
• InChI: InChI=1S/C27H34N6O3/c1-18-6-5-9-28-23(18)16-32-10-12-33(13-11-32)27(35)21-14-20(29-24(34)17-36-3)15-22-25(21)31(2)26(30-22)19-7-4-8-19/h5-6,9,14-15,19H,4,7-8,10-13,16-17H2,1-3H3,(H,29,34)
• InChIKey: JJQWDBPDSKMBOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-cyclobutyl-1-methyl-7-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}-1H-1,3-benzodiazol-5-yl)-2-methoxyacetamide
• IUPAC传统名: N-(2-cyclobutyl-1-methyl-7-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}-1,3-benzodiazol-5-yl)-2-methoxyacetamide
• 别名: N-[2-cyclobutyl-1-methyl-7-({4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}carbonyl)-1H-benzimidazol-5-yl]-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.373803
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.492355
• LogD (pH = 7.4): 2.1265328
• Log P: 2.1410046
• 摩尔折射率: 139.5191 cm^3
• 极化性: 53.67803 Å^3
• 极化表面积: 92.59 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: 7
• 质子供体: 1
• Log P: 2.34
• LOG S: -4.95
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 6