N5-cycloheptyl-1-cyclopropyl-N3-methyl-4-oxo-N3-(quinolin-5-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 570607
• 分子式: C28H32N4O3
• 平均质量: 472.57868
• 单一同位素质量: 472.2474409
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NC1CCCCCC1)C(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: CN(C(=O)c1cn(cc(c1=O)C(=O)NC1CCCCCC1)C1CC1)Cc1cccc2c1cccn2
• InChI: InChI=1S/C28H32N4O3/c1-31(16-19-8-6-12-25-22(19)11-7-15-29-25)28(35)24-18-32(21-13-14-21)17-23(26(24)33)27(34)30-20-9-4-2-3-5-10-20/h6-8,11-12,15,17-18,20-21H,2-5,9-10,13-14,16H2,1H3,(H,30,34)
• InChIKey: YTSFZDSDBGRNQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-cycloheptyl-1-cyclopropyl-N3-methyl-4-oxo-N3-(quinolin-5-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N5-cycloheptyl-1-cyclopropyl-N3-methyl-4-oxo-N3-(quinolin-5-ylmethyl)pyridine-3,5-dicarboxamide
• 别名: N'-cycloheptyl-1-cyclopropyl-N-methyl-4-oxo-N-(5-quinolinylmethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.261978
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4618762
• LogD (pH = 7.4): 3.4797273
• Log P: 3.4799602
• 摩尔折射率: 134.7545 cm^3
• 极化性: 52.88656 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -5.55
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6