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

• ChemBase编号: 482350
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: c12nc(nc(c1cnn2C)NCC(CN1CCCCC1)O)C1CCCC1
• Canonical SMILES: OC(CN1CCCCC1)CNc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C19H30N6O/c1-24-19-16(12-21-24)18(22-17(23-19)14-7-3-4-8-14)20-11-15(26)13-25-9-5-2-6-10-25/h12,14-15,26H,2-11,13H2,1H3,(H,20,22,23)
• InChIKey: UYFHZIBBMLYBLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.508654
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9588172
• LogD (pH = 7.4): 0.7312098
• Log P: 2.2502563
• 摩尔折射率: 115.7625 cm^3
• 极化性: 39.64073 Å^3
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.96
• LOG S: -3.33
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 6