1-cyclohexyl-N3-cyclopropyl-N5-[2-(7-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 505974
• 分子式: C26H31N5O3
• 平均质量: 461.55604
• 单一同位素质量: 461.24268988
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCCc1nc2c([nH]1)c(ccc2)C)C(=O)NC1CC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC1CC1)C1CCCCC1)NCCc1nc2c([nH]1)c(C)ccc2
• InChI: InChI=1S/C26H31N5O3/c1-16-6-5-9-21-23(16)30-22(29-21)12-13-27-25(33)19-14-31(18-7-3-2-4-8-18)15-20(24(19)32)26(34)28-17-10-11-17/h5-6,9,14-15,17-18H,2-4,7-8,10-13H2,1H3,(H,27,33)(H,28,34)(H,29,30)
• InChIKey: TWPIBKDLQNZRJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N3-cyclopropyl-N5-[2-(7-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-cyclohexyl-N3-cyclopropyl-N5-[2-(4-methyl-3H-1,3-benzodiazol-2-yl)ethyl]-4-oxopyridine-3,5-dicarboxamide
• 别名: 1-cyclohexyl-N-cyclopropyl-N'-[2-(7-methyl-1H-benzimidazol-2-yl)ethyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 12.187254
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.2291594
• LogD (pH = 7.4): 2.7495425
• Log P: 2.7639196
• 摩尔折射率: 129.3136 cm^3
• 极化性: 50.510815 Å^3
• 极化表面积: 107.19 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: 4
• 质子供体: 3
• Log P: 1.5
• LOG S: -8.38
• 极化表面积: 108.88 Å^2
• 可自由旋转的化学键: 7