3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-methyl-N-(quinolin-5-ylmethyl)propanamide

• ChemBase编号: 647831
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(nc(c(c(n1)C)CCC(=O)N(Cc1c2c(nccc2)ccc1)C)C)O
• Canonical SMILES: O=C(N(Cc1cccc2c1cccn2)C)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C20H22N4O2/c1-13-16(14(2)23-20(26)22-13)9-10-19(25)24(3)12-15-6-4-8-18-17(15)7-5-11-21-18/h4-8,11H,9-10,12H2,1-3H3,(H,22,23,26)
• InChIKey: OMZDHTZQBLQPMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-methyl-N-(quinolin-5-ylmethyl)propanamide
• IUPAC传统名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-methyl-N-(quinolin-5-ylmethyl)propanamide
• 别名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-methyl-N-(quinolin-5-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.365724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2744586
• LogD (pH = 7.4): 2.2923174
• Log P: 2.2925508
• 摩尔折射率: 99.8903 cm^3
• 极化性: 39.29983 Å^3
• 极化表面积: 79.21 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: 5
• 质子供体: 1
• Log P: 0.06
• LOG S: -3.12
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 5