1,3-dimethyl-N-[3-(4-methylpiperazin-1-yl)butyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 700958
• 分子式: C16H27N7
• 平均质量: 317.43248
• 单一同位素质量: 317.2327939
• SMILES: n1n(c2c(c1C)c(ncn2)NCCC(N1CCN(CC1)C)C)C
• Canonical SMILES: CN1CCN(CC1)C(CCNc1ncnc2c1c(C)nn2C)C
• InChI: InChI=1S/C16H27N7/c1-12(23-9-7-21(3)8-10-23)5-6-17-15-14-13(2)20-22(4)16(14)19-11-18-15/h11-12H,5-10H2,1-4H3,(H,17,18,19)
• InChIKey: FCRNBLNZMCWJHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-[3-(4-methylpiperazin-1-yl)butyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1,3-dimethyl-N-[3-(4-methylpiperazin-1-yl)butyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1,3-dimethyl-N-[3-(4-methyl-1-piperazinyl)butyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.090841
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.3942056
• LogD (pH = 7.4): -0.959106
• Log P: 0.40484014
• 摩尔折射率: 106.3582 cm^3
• 极化性: 35.750217 Å^3
• 极化表面积: 62.11 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: 5
• 质子供体: 1
• Log P: 0.56
• LOG S: -0.98
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 5