6-ethyl-N-{3-[ethyl(methyl)amino]butyl}-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 698000
• 分子式: C15H26N6
• 平均质量: 290.40714
• 单一同位素质量: 290.22189486
• SMILES: c12c(c(nc(n1)CC)NCCC(N(CC)C)C)cnn2C
• Canonical SMILES: CCN(C(CCNc1nc(CC)nc2c1cnn2C)C)C
• InChI: InChI=1S/C15H26N6/c1-6-13-18-14(12-10-17-21(5)15(12)19-13)16-9-8-11(3)20(4)7-2/h10-11H,6-9H2,1-5H3,(H,16,18,19)
• InChIKey: AKOAEFMTUILRET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-{3-[ethyl(methyl)amino]butyl}-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-ethyl-N-{3-[ethyl(methyl)amino]butyl}-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N~3~-ethyl-N~1~-(6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-N~3~-methyl-1,3-butanediamine

理论计算性质

JChem

• Acid pKa: 19.478586
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5657876
• LogD (pH = 7.4): -0.5020577
• Log P: 2.0128067
• 摩尔折射率: 99.7165 cm^3
• 极化性: 33.112286 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -1.92
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7