N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 846073
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: c12c(c(nc(n1)C)NCCC1CN(Cc3ccccc3)CC1)cnn2C
• Canonical SMILES: Cc1nc(NCCC2CCN(C2)Cc2ccccc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C20H26N6/c1-15-23-19(18-12-22-25(2)20(18)24-15)21-10-8-17-9-11-26(14-17)13-16-6-4-3-5-7-16/h3-7,12,17H,8-11,13-14H2,1-2H3,(H,21,23,24)
• InChIKey: RMNJZJVNMBUDSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[2-(1-benzyl-3-pyrrolidinyl)ethyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.591635
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.82096624
• LogD (pH = 7.4): 0.42116946
• Log P: 2.7179236
• 摩尔折射率: 117.9194 cm^3
• 极化性: 40.143776 Å^3
• 极化表面积: 58.87 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: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -2.75
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6