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

• ChemBase编号: 696742
• 分子式: C25H34N4O3
• 平均质量: 438.56246
• 单一同位素质量: 438.26309097
• SMILES: c1(c(=O)c(cn(c1)CC1CCCCC1)C(=O)NCCCc1ccncc1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)NCCCc1ccncc1)C
• InChI: InChI=1S/C25H34N4O3/c1-18(2)28-25(32)22-17-29(15-20-7-4-3-5-8-20)16-21(23(22)30)24(31)27-12-6-9-19-10-13-26-14-11-19/h10-11,13-14,16-18,20H,3-9,12,15H2,1-2H3,(H,27,31)(H,28,32)
• InChIKey: WACLIYAHAUEFHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -6.84
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 2
• Log P: 1.79

JChem

• 摩尔折射率: 125.2216 cm^3
• 极化性: 47.947945 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 15.026072
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6757488
• LogD (pH = 7.4): 2.7907062
• Log P: 2.7924495