3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}propanamide

• ChemBase编号: 693114
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(nc(c(c(n1)C)CCC(=O)N(Cc1cc(n2nccc2)ccc1)C)C)O
• Canonical SMILES: O=C(N(Cc1cccc(c1)n1cccn1)C)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C20H23N5O2/c1-14-18(15(2)23-20(27)22-14)8-9-19(26)24(3)13-16-6-4-7-17(12-16)25-11-5-10-21-25/h4-7,10-12H,8-9,13H2,1-3H3,(H,22,23,27)
• InChIKey: MJVRRNWESKFKMA-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-{[3-(1H-pyrazol-1-yl)phenyl]methyl}propanamide
• IUPAC传统名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-methyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}propanamide
• 别名: 3-(2-hydroxy-4,6-dimethyl-5-pyrimidinyl)-N-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]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): 2.2206507
• LogD (pH = 7.4): 2.2207134
• Log P: 2.2207146
• 摩尔折射率: 104.3307 cm^3
• 极化性: 39.75995 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.09
• LOG S: -3.25
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6