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

• ChemBase编号: 442358
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: c12c(n(nc2C)C)nc(nc1N1CC(CC(C)C)(CO)CCC1)C
• Canonical SMILES: OCC1(CCCN(C1)c1nc(C)nc2c1c(C)nn2C)CC(C)C
• InChI: InChI=1S/C18H29N5O/c1-12(2)9-18(11-24)7-6-8-23(10-18)17-15-13(3)21-22(5)16(15)19-14(4)20-17/h12,24H,6-11H2,1-5H3
• InChIKey: GTQLMDUGNQBFQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.070067
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7669153
• LogD (pH = 7.4): 2.8727598
• Log P: 2.8742917
• 摩尔折射率: 108.401 cm^3
• 极化性: 36.92006 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -5.18
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4