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

• ChemBase编号: 333767
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: [nH]1c(nc(cc1=O)C)CCNC(=O)c1c2c(nc(c1)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)NCCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C19H20N4O2/c1-11-4-5-16-14(8-11)15(9-12(2)21-16)19(25)20-7-6-17-22-13(3)10-18(24)23-17/h4-5,8-10H,6-7H2,1-3H3,(H,20,25)(H,22,23,24)
• InChIKey: BCIPGDLSUXFVSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]quinoline-4-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]quinoline-4-carboxamide
• 别名: 2,6-dimethyl-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): 1.4755856
• LogD (pH = 7.4): 1.4758376
• Log P: 1.4813389
• 摩尔折射率: 96.8962 cm^3
• 极化性: 37.16046 Å^3
• 极化表面积: 83.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.18
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4