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

• ChemBase编号: 554642
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c12c(N3CC(CC3)(c3ccccc3)O)nc(nc1n(nc2)C)CCC
• Canonical SMILES: CCCc1nc(N2CCC(C2)(O)c2ccccc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H23N5O/c1-3-7-16-21-17-15(12-20-23(17)2)18(22-16)24-11-10-19(25,13-24)14-8-5-4-6-9-14/h4-6,8-9,12,25H,3,7,10-11,13H2,1-2H3
• InChIKey: RIGZGGZSXWRXQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3-phenylpyrrolidin-3-ol
• IUPAC传统名: 1-{1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}-3-phenylpyrrolidin-3-ol
• 别名: 1-(1-methyl-6-propyl-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): 2.9492686
• LogD (pH = 7.4): 3.042597
• Log P: 3.0439286
• 摩尔折射率: 109.8615 cm^3
• 极化性: 37.380947 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: 1.0
• LOG S: -2.51
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4