N5-ethyl-N3-methyl-4-oxo-1-(2-phenylethyl)-N3-(quinolin-5-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 402576
• 分子式: C28H28N4O3
• 平均质量: 468.54692
• 单一同位素质量: 468.21614078
• SMILES: c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)NCC)C(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: CCNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)N(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C28H28N4O3/c1-3-29-27(34)23-18-32(16-14-20-9-5-4-6-10-20)19-24(26(23)33)28(35)31(2)17-21-11-7-13-25-22(21)12-8-15-30-25/h4-13,15,18-19H,3,14,16-17H2,1-2H3,(H,29,34)
• InChIKey: LBVRZZUBZGQOND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-ethyl-N3-methyl-4-oxo-1-(2-phenylethyl)-N3-(quinolin-5-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N5-ethyl-N3-methyl-4-oxo-1-(2-phenylethyl)-N3-(quinolin-5-ylmethyl)pyridine-3,5-dicarboxamide
• 别名: N'-ethyl-N-methyl-4-oxo-1-(2-phenylethyl)-N-(5-quinolinylmethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.360969
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1224148
• LogD (pH = 7.4): 3.140266
• Log P: 3.1404989
• 摩尔折射率: 136.0443 cm^3
• 极化性: 52.82067 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -5.49
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 7