1,3-dimethyl-N-[2-methyl-1-(pyrrolidin-1-yl)propan-2-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 559258
• 分子式: C15H24N6
• 平均质量: 288.39126
• 单一同位素质量: 288.2062448
• SMILES: c12c(n(nc2C)C)ncnc1NC(CN1CCCC1)(C)C
• Canonical SMILES: Cc1nn(c2c1c(ncn2)NC(CN1CCCC1)(C)C)C
• InChI: InChI=1S/C15H24N6/c1-11-12-13(16-10-17-14(12)20(4)19-11)18-15(2,3)9-21-7-5-6-8-21/h10H,5-9H2,1-4H3,(H,16,17,18)
• InChIKey: ZRRHSIZNFWCLIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-[2-methyl-1-(pyrrolidin-1-yl)propan-2-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1,3-dimethyl-N-[2-methyl-1-(pyrrolidin-1-yl)propan-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[1,1-dimethyl-2-(1-pyrrolidinyl)ethyl]-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.063238
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3368938
• LogD (pH = 7.4): -0.8307178
• Log P: 1.184135
• 摩尔折射率: 97.6219 cm^3
• 极化性: 32.38124 Å^3
• 极化表面积: 58.87 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: 1.94
• LOG S: -1.95
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 4