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

• ChemBase编号: 444139
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)CCc1c(nc(nc1C)O)C)C
• Canonical SMILES: O=C(N(Cc1nncn1C(C)C)C)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C16H24N6O2/c1-10(2)22-9-17-20-14(22)8-21(5)15(23)7-6-13-11(3)18-16(24)19-12(13)4/h9-10H,6-8H2,1-5H3,(H,18,19,24)
• InChIKey: DBLAKJSBFHGMOA-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-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}propanamide
• IUPAC传统名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methylpropanamide
• 别名: 3-(2-hydroxy-4,6-dimethyl-5-pyrimidinyl)-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.365724
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.12608077
• LogD (pH = 7.4): 0.12619793
• Log P: 0.1261999
• 摩尔折射率: 92.5311 cm^3
• 极化性: 34.11362 Å^3
• 极化表面积: 97.03 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: 6
• 质子供体: 1
• Log P: -1.39
• LOG S: -1.75
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 6