(3S)-1-[1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]pyrrolidin-3-ol

• ChemBase编号: 377862
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c12c(N3C[C@H](CC3)O)nc(nc1n(nc2)C)CCc1ccccc1
• Canonical SMILES: O[C@H]1CCN(C1)c1nc(CCc2ccccc2)nc2c1cnn2C
• InChI: InChI=1S/C18H21N5O/c1-22-17-15(11-19-22)18(23-10-9-14(24)12-23)21-16(20-17)8-7-13-5-3-2-4-6-13/h2-6,11,14,24H,7-10,12H2,1H3/t14-/m0/s1
• InChIKey: ZOWLQBDGQYCPEA-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-[1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]pyrrolidin-3-ol
• IUPAC传统名: (3S)-1-[1-methyl-6-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrrolidin-3-ol
• 别名: (3S)-1-[1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.829874
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5668488
• LogD (pH = 7.4): 2.6686125
• Log P: 2.6700785
• 摩尔折射率: 105.4543 cm^3
• 极化性: 35.46762 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: 0.38
• LOG S: -1.88
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4