N,1-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 725578
• 分子式: C16H26N6
• 平均质量: 302.41784
• 单一同位素质量: 302.22189486
• SMILES: c12c(nc(nc1N(CC1CN(CC1)C)C)CCC)n(nc2)C
• Canonical SMILES: CCCc1nc(N(CC2CCN(C2)C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H26N6/c1-5-6-14-18-15(13-9-17-22(4)16(13)19-14)21(3)11-12-7-8-20(2)10-12/h9,12H,5-8,10-11H2,1-4H3
• InChIKey: ORNTXSBWYVVRET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,1-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]-6-propylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N,1-dimethyl-N-[(1-methyl-3-pyrrolidinyl)methyl]-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0994664
• LogD (pH = 7.4): 0.5501646
• Log P: 2.3321617
• 摩尔折射率: 102.0697 cm^3
• 极化性: 34.22428 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.16
• LOG S: -1.39
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5