1,3-dimethyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 567046
• 分子式: C12H15N7
• 平均质量: 257.2944
• 单一同位素质量: 257.13889352
• SMILES: n1n(c2c(c1C)c(ncn2)NCc1n[nH]c(c1)C)C
• Canonical SMILES: Cc1[nH]nc(c1)CNc1ncnc2c1c(C)nn2C
• InChI: InChI=1S/C12H15N7/c1-7-4-9(17-16-7)5-13-11-10-8(2)18-19(3)12(10)15-6-14-11/h4,6H,5H2,1-3H3,(H,16,17)(H,13,14,15)
• InChIKey: DRBFPDYVTVLSLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1,3-dimethyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1,3-dimethyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.478179
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.46853888
• LogD (pH = 7.4): 0.33899993
• Log P: 0.3722316
• 摩尔折射率: 85.9323 cm^3
• 极化性: 26.868446 Å^3
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.8
• LOG S: -1.76
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 3