2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-(1-butyl-4-methyl-1H-pyrazol-5-yl)acetamide

• ChemBase编号: 643713
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c1(c(cnn1CCCC)C)NC(=O)Cc1c(nc(nc1C)N)C
• Canonical SMILES: CCCCn1ncc(c1NC(=O)Cc1c(C)nc(nc1C)N)C
• InChI: InChI=1S/C16H24N6O/c1-5-6-7-22-15(10(2)9-18-22)21-14(23)8-13-11(3)19-16(17)20-12(13)4/h9H,5-8H2,1-4H3,(H,21,23)(H2,17,19,20)
• InChIKey: CPJKGUKVBVBJCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-(1-butyl-4-methyl-1H-pyrazol-5-yl)acetamide
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-(2-butyl-4-methylpyrazol-3-yl)acetamide
• 别名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-(1-butyl-4-methyl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.022623
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4176433
• LogD (pH = 7.4): 1.586209
• Log P: 1.5888575
• 摩尔折射率: 103.2081 cm^3
• 极化性: 33.55441 Å^3
• 极化表面积: 98.72 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: 4
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.24
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 6