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

• ChemBase编号: 842397
• 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)NCCc1cnccc1)C(=O)NC1CCCCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC1CCCCCC1)C(C)C)NCCc1cccnc1
• InChI: InChI=1S/C24H32N4O3/c1-17(2)28-15-20(23(30)26-13-11-18-8-7-12-25-14-18)22(29)21(16-28)24(31)27-19-9-5-3-4-6-10-19/h7-8,12,14-17,19H,3-6,9-11,13H2,1-2H3,(H,26,30)(H,27,31)
• InChIKey: NPWRYXNFMJXRKG-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-3-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-cycloheptyl-1-isopropyl-4-oxo-N5-[2-(pyridin-3-yl)ethyl]pyridine-3,5-dicarboxamide
• 别名: N-cycloheptyl-1-isopropyl-4-oxo-N'-[2-(3-pyridinyl)ethyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.833648
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.386545
• LogD (pH = 7.4): 2.4761312
• Log P: 2.4774368
• 摩尔折射率: 120.4908 cm^3
• 极化性: 46.108223 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: -6.55
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 6