1-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3-phenylpyrrolidin-3-ol

• ChemBase编号: 663228
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c12c(N3CC(CC3)(c3ccccc3)O)nc(nc1n(nc2)C)C
• Canonical SMILES: Cc1nc(N2CCC(C2)(O)c2ccccc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H19N5O/c1-12-19-15-14(10-18-21(15)2)16(20-12)22-9-8-17(23,11-22)13-6-4-3-5-7-13/h3-7,10,23H,8-9,11H2,1-2H3
• InChIKey: YOVRVTIQHONCJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3-phenylpyrrolidin-3-ol
• IUPAC传统名: 1-{1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-3-phenylpyrrolidin-3-ol
• 别名: 1-(1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-3-phenyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.65264
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8299012
• LogD (pH = 7.4): 1.972557
• Log P: 1.9747194
• 摩尔折射率: 100.6336 cm^3
• 极化性: 33.697956 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: -0.06
• LOG S: -2.71
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 2