1-(cyclohexylmethyl)-4-oxo-N3-(propan-2-yl)-N5-(pyridin-4-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 394769
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: c1(c(=O)c(cn(c1)CC1CCCCC1)C(=O)NCc1ccncc1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)NCc1ccncc1)C
• InChI: InChI=1S/C23H30N4O3/c1-16(2)26-23(30)20-15-27(13-18-6-4-3-5-7-18)14-19(21(20)28)22(29)25-12-17-8-10-24-11-9-17/h8-11,14-16,18H,3-7,12-13H2,1-2H3,(H,25,29)(H,26,30)
• InChIKey: XPRUTXPKMXJLJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-4-oxo-N3-(propan-2-yl)-N5-(pyridin-4-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N3-isopropyl-4-oxo-N5-(pyridin-4-ylmethyl)pyridine-3,5-dicarboxamide
• 别名: 1-(cyclohexylmethyl)-N-isopropyl-4-oxo-N'-(4-pyridinylmethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.772123
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9495353
• LogD (pH = 7.4): 2.0575986
• Log P: 2.0592196
• 摩尔折射率: 115.8656 cm^3
• 极化性: 44.266922 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: 1.28
• LOG S: -5.89
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 6