6-ethyl-2-methyl-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]quinoline-4-carboxamide

• ChemBase编号: 636655
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: [nH]1c(nc(cc1=O)C)CCNC(=O)c1c2c(nc(c1)C)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)NCCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C20H22N4O2/c1-4-14-5-6-17-15(11-14)16(9-12(2)22-17)20(26)21-8-7-18-23-13(3)10-19(25)24-18/h5-6,9-11H,4,7-8H2,1-3H3,(H,21,26)(H,23,24,25)
• InChIKey: IUHYRDCHTQSXHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-methyl-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]quinoline-4-carboxamide
• IUPAC传统名: 6-ethyl-2-methyl-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]quinoline-4-carboxamide
• 别名: 6-ethyl-2-methyl-N-[2-(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)ethyl]-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.247033
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9203179
• LogD (pH = 7.4): 1.9204082
• Log P: 1.9259076
• 摩尔折射率: 101.4972 cm^3
• 极化性: 39.00253 Å^3
• 极化表面积: 83.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.32
• LOG S: -3.74
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5