1,3,6-trimethyl-N-{[1-(2-methylpropyl)piperidin-4-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 736609
• 分子式: C18H30N6
• 平均质量: 330.471
• 单一同位素质量: 330.25319499
• SMILES: c12c(c(nc(n2)C)NCC2CCN(CC(C)C)CC2)c(nn1C)C
• Canonical SMILES: CC(CN1CCC(CC1)CNc1nc(C)nc2c1c(C)nn2C)C
• InChI: InChI=1S/C18H30N6/c1-12(2)11-24-8-6-15(7-9-24)10-19-17-16-13(3)22-23(5)18(16)21-14(4)20-17/h12,15H,6-11H2,1-5H3,(H,19,20,21)
• InChIKey: GEWCDMDLFSQQBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,6-trimethyl-N-{[1-(2-methylpropyl)piperidin-4-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1,3,6-trimethyl-N-{[1-(2-methylpropyl)piperidin-4-yl]methyl}pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[(1-isobutyl-4-piperidinyl)methyl]-1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.28379
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1826084
• LogD (pH = 7.4): -0.2641767
• Log P: 2.4167044
• 摩尔折射率: 111.6425 cm^3
• 极化性: 37.829807 Å^3
• 极化表面积: 58.87 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: 1
• Log P: 2.92
• LOG S: -3.1
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5