N3-cycloheptyl-4-oxo-1-(propan-2-yl)-N5-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 545598
• 分子式: C24H32N4O3
• 平均质量: 424.53588
• 单一同位素质量: 424.2474409
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCCc1ncccc1)C(=O)NC1CCCCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC1CCCCCC1)C(C)C)NCCc1ccccn1
• InChI: InChI=1S/C24H32N4O3/c1-17(2)28-15-20(23(30)26-14-12-18-9-7-8-13-25-18)22(29)21(16-28)24(31)27-19-10-5-3-4-6-11-19/h7-9,13,15-17,19H,3-6,10-12,14H2,1-2H3,(H,26,30)(H,27,31)
• InChIKey: DCMVGRPYKLDVIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-cycloheptyl-4-oxo-1-(propan-2-yl)-N5-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-cycloheptyl-1-isopropyl-4-oxo-N5-[2-(pyridin-2-yl)ethyl]pyridine-3,5-dicarboxamide
• 别名: N-cycloheptyl-1-isopropyl-4-oxo-N'-[2-(2-pyridinyl)ethyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.817869
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4632628
• LogD (pH = 7.4): 2.5066752
• Log P: 2.50726
• 摩尔折射率: 119.913 cm^3
• 极化性: 46.10872 Å^3
• 极化表面积: 91.4 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: 2
• Log P: 1.35
• LOG S: -6.87
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 6