methyl 2-({1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)pentanoate

• ChemBase编号: 629173
• 分子式: C13H19N5O2
• 平均质量: 277.32226
• 单一同位素质量: 277.15387487
• SMILES: c12c(NC(C(=O)OC)CCC)ncnc1n(nc2C)C
• Canonical SMILES: CCCC(C(=O)OC)Nc1ncnc2c1c(C)nn2C
• InChI: InChI=1S/C13H19N5O2/c1-5-6-9(13(19)20-4)16-11-10-8(2)17-18(3)12(10)15-7-14-11/h7,9H,5-6H2,1-4H3,(H,14,15,16)
• InChIKey: ZTLCZGXFBBSADG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)pentanoate
• IUPAC传统名: methyl 2-({1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}amino)pentanoate
• 别名: methyl N-(1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)norvalinate

理论计算性质

JChem

• Acid pKa: 18.642199
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1882724
• LogD (pH = 7.4): 1.2218286
• Log P: 1.222274
• 摩尔折射率: 87.4774 cm^3
• 极化性: 28.692247 Å^3
• 极化表面积: 81.93 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: 5
• 质子供体: 1
• Log P: 1.77
• LOG S: -2.73
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6