7-cyclobutaneamido-1-methyl-N-[2-methyl-2-(morpholin-4-yl)propyl]-2-(pyridin-4-yl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 345704
• 分子式: C27H34N6O3
• 平均质量: 490.59726
• 单一同位素质量: 490.26923898
• SMILES: n1(c(nc2c1c(NC(=O)C1CCC1)cc(C(=O)NCC(N1CCOCC1)(C)C)c2)c1ccncc1)C
• Canonical SMILES: O=C(C1CCC1)Nc1cc(cc2c1n(C)c(n2)c1ccncc1)C(=O)NCC(N1CCOCC1)(C)C
• InChI: InChI=1S/C27H34N6O3/c1-27(2,33-11-13-36-14-12-33)17-29-25(34)20-15-21-23(22(16-20)31-26(35)19-5-4-6-19)32(3)24(30-21)18-7-9-28-10-8-18/h7-10,15-16,19H,4-6,11-14,17H2,1-3H3,(H,29,34)(H,31,35)
• InChIKey: PSAUBKFSWMJNBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclobutaneamido-1-methyl-N-[2-methyl-2-(morpholin-4-yl)propyl]-2-(pyridin-4-yl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 7-cyclobutaneamido-1-methyl-N-[2-methyl-2-(morpholin-4-yl)propyl]-2-(pyridin-4-yl)-1,3-benzodiazole-5-carboxamide
• 别名: 7-[(cyclobutylcarbonyl)amino]-1-methyl-N-[2-methyl-2-(4-morpholinyl)propyl]-2-(4-pyridinyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.24302
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2632684
• LogD (pH = 7.4): 2.2741492
• Log P: 2.3239653
• 摩尔折射率: 149.7988 cm^3
• 极化性: 54.509212 Å^3
• 极化表面积: 101.38 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: 2
• Log P: 3.18
• LOG S: -4.8
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 7