2-{4-[({6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}(methyl)amino)methyl]piperidin-1-yl}ethan-1-ol

• ChemBase编号: 731470
• 分子式: C20H32N6O
• 平均质量: 372.50768
• 单一同位素质量: 372.26375967
• SMILES: c12c(nc(nc1N(CC1CCN(CC1)CCO)C)C1CCCC1)n(nc2)C
• Canonical SMILES: OCCN1CCC(CC1)CN(c1nc(nc2c1cnn2C)C1CCCC1)C
• InChI: InChI=1S/C20H32N6O/c1-24(14-15-7-9-26(10-8-15)11-12-27)19-17-13-21-25(2)20(17)23-18(22-19)16-5-3-4-6-16/h13,15-16,27H,3-12,14H2,1-2H3
• InChIKey: SZUQQKJZHHLLOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[({6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}(methyl)amino)methyl]piperidin-1-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[({6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}(methyl)amino)methyl]piperidin-1-yl}ethanol
• 别名: 2-(4-{[(6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)(methyl)amino]methyl}-1-piperidinyl)ethanol

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.78063333
• LogD (pH = 7.4): 0.9469676
• Log P: 2.5016048
• 摩尔折射率: 120.4351 cm^3
• 极化性: 41.481365 Å^3
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.593251

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.81
• LOG S: -2.45
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 6