N5-benzyl-1-cyclopropyl-N3-methyl-4-oxo-N3-(quinolin-5-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 670374
• 分子式: C28H26N4O3
• 平均质量: 466.53104
• 单一同位素质量: 466.20049071
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCc1ccccc1)C(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: CN(C(=O)c1cn(cc(c1=O)C(=O)NCc1ccccc1)C1CC1)Cc1cccc2c1cccn2
• InChI: InChI=1S/C28H26N4O3/c1-31(16-20-9-5-11-25-22(20)10-6-14-29-25)28(35)24-18-32(21-12-13-21)17-23(26(24)33)27(34)30-15-19-7-3-2-4-8-19/h2-11,14,17-18,21H,12-13,15-16H2,1H3,(H,30,34)
• InChIKey: NDABWNRZTNMAIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.107446
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9425104
• LogD (pH = 7.4): 2.9603612
• Log P: 2.9605942
• 摩尔折射率: 133.7519 cm^3
• 极化性: 52.163097 Å^3
• 极化表面积: 82.61 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: 1
• Log P: 1.42
• LOG S: -5.05
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 7