1-benzyl-N-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}pyrrolidin-3-amine

• ChemBase编号: 513205
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: c12c(c(nc(n1)CCC)NC1CN(Cc3ccccc3)CC1)cnn2C
• Canonical SMILES: CCCc1nc(NC2CCN(C2)Cc2ccccc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C20H26N6/c1-3-7-18-23-19(17-12-21-25(2)20(17)24-18)22-16-10-11-26(14-16)13-15-8-5-4-6-9-15/h4-6,8-9,12,16H,3,7,10-11,13-14H2,1-2H3,(H,22,23,24)
• InChIKey: RVQQUPYAWBHPFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}pyrrolidin-3-amine
• IUPAC传统名: 1-benzyl-N-{1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}pyrrolidin-3-amine
• 别名: N-(1-benzylpyrrolidin-3-yl)-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.741856
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.14056952
• LogD (pH = 7.4): 1.8763001
• Log P: 3.2857928
• 摩尔折射率: 117.4639 cm^3
• 极化性: 40.14342 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: 2.76
• LOG S: -3.83
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6