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

• ChemBase编号: 574400
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: c12c(nc(nc1N1CCC(C(O)(C)C)CC1)C)n(nc2)C
• Canonical SMILES: Cc1nc(N2CCC(CC2)C(O)(C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C15H23N5O/c1-10-17-13-12(9-16-19(13)4)14(18-10)20-7-5-11(6-8-20)15(2,3)21/h9,11,21H,5-8H2,1-4H3
• InChIKey: YDWUBXUMVMZGCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.064443
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3563406
• LogD (pH = 7.4): 1.5081688
• Log P: 1.510497
• 摩尔折射率: 94.8718 cm^3
• 极化性: 31.47922 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.11
• LOG S: -2.53
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 2