3-(2-amino-4-{[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino}-6-methylpyrimidin-5-yl)propanoic acid

• ChemBase编号: 598276
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: c1(nc(nc(c1CCC(=O)O)C)N)N(CCc1c([nH]nc1C)C)C
• Canonical SMILES: OC(=O)CCc1c(C)nc(nc1N(CCc1c(C)n[nH]c1C)C)N
• InChI: InChI=1S/C16H24N6O2/c1-9-13(5-6-14(23)24)15(19-16(17)18-9)22(4)8-7-12-10(2)20-21-11(12)3/h5-8H2,1-4H3,(H,20,21)(H,23,24)(H2,17,18,19)
• InChIKey: PWIQCOYTBKFBGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-amino-4-{[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino}-6-methylpyrimidin-5-yl)propanoic acid
• IUPAC传统名: 3-(2-amino-4-{[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino}-6-methylpyrimidin-5-yl)propanoic acid
• 别名: 3-{2-amino-4-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino]-6-methylpyrimidin-5-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 4.0537157
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.6946659
• LogD (pH = 7.4): -0.808043
• Log P: -0.70081353
• 摩尔折射率: 95.4071 cm^3
• 极化性: 34.035294 Å^3
• 极化表面积: 121.02 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: 3
• Log P: 1.89
• LOG S: -3.16
• 极化表面积: 121.02 Å^2
• 可自由旋转的化学键: 7