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

• ChemBase编号: 513326
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: c1(cn(nc1)C)C(NC(=O)CCc1c(nc(nc1C)O)C)C
• Canonical SMILES: O=C(NC(c1cnn(c1)C)C)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C15H21N5O2/c1-9(12-7-16-20(4)8-12)17-14(21)6-5-13-10(2)18-15(22)19-11(13)3/h7-9H,5-6H2,1-4H3,(H,17,21)(H,18,19,22)
• InChIKey: WHAJYUNQTDRPCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.350204
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7555716
• LogD (pH = 7.4): 0.75565356
• Log P: 0.7556551
• 摩尔折射率: 94.3945 cm^3
• 极化性: 31.288317 Å^3
• 极化表面积: 92.93 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: 2
• Log P: -1.9
• LOG S: -1.1
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 5