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

• ChemBase编号: 365365
• 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)NC(Cn1nccc1)c1ccccc1)C)O
• Canonical SMILES: O=C(NC(c1ccccc1)Cn1cccn1)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C20H23N5O2/c1-14-17(15(2)23-20(27)22-14)9-10-19(26)24-18(13-25-12-6-11-21-25)16-7-4-3-5-8-16/h3-8,11-12,18H,9-10,13H2,1-2H3,(H,24,26)(H,22,23,27)
• InChIKey: JWVMBUIYCPKDBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]propanamide
• IUPAC传统名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-[1-phenyl-2-(pyrazol-1-yl)ethyl]propanamide
• 别名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.00292
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2004302
• LogD (pH = 7.4): 2.2005653
• Log P: 2.200568
• 摩尔折射率: 113.7349 cm^3
• 极化性: 39.092087 Å^3
• 极化表面积: 92.93 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: 5
• 质子供体: 2
• Log P: 0.15
• LOG S: -3.3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 7