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

• ChemBase编号: 668436
• 分子式: C27H32N4O3
• 平均质量: 460.56798
• 单一同位素质量: 460.2474409
• SMILES: c1(c(=O)c(cn(c1)CC1CCCCC1)C(=O)NCC)C(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: CCNC(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)N(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C27H32N4O3/c1-3-28-26(33)22-17-31(15-19-9-5-4-6-10-19)18-23(25(22)32)27(34)30(2)16-20-11-7-13-24-21(20)12-8-14-29-24/h7-8,11-14,17-19H,3-6,9-10,15-16H2,1-2H3,(H,28,33)
• InChIKey: BYMOLRJQPBBBHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.43506
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.223564
• LogD (pH = 7.4): 3.2414148
• Log P: 3.2416477
• 摩尔折射率: 132.4217 cm^3
• 极化性: 51.774673 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: 2.28
• LOG S: -5.34
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6