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

• ChemBase编号: 849337
• 分子式: C14H19N7
• 平均质量: 285.34756
• 单一同位素质量: 285.17019364
• SMILES: c12c(NC(c3n(ncc3)C)CC)ncnc1n(nc2C)C
• Canonical SMILES: CCC(c1ccnn1C)Nc1ncnc2c1c(C)nn2C
• InChI: InChI=1S/C14H19N7/c1-5-10(11-6-7-17-20(11)3)18-13-12-9(2)19-21(4)14(12)16-8-15-13/h6-8,10H,5H2,1-4H3,(H,15,16,18)
• InChIKey: ZXZICJAFWVKUMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1,3-dimethyl-N-[1-(2-methylpyrazol-3-yl)propyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1,3-dimethyl-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.88048
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.24751905
• LogD (pH = 7.4): 1.0420278
• Log P: 1.073973
• 摩尔折射率: 105.3411 cm^3
• 极化性: 30.541586 Å^3
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.19
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 4