1-{6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3-(2-methylphenyl)pyrrolidin-3-ol

• ChemBase编号: 344093
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c12c(N3CC(c4c(C)cccc4)(CC3)O)nc(nc1n(nc2)C)CC
• Canonical SMILES: CCc1nc(N2CCC(C2)(O)c2ccccc2C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H23N5O/c1-4-16-21-17-14(11-20-23(17)3)18(22-16)24-10-9-19(25,12-24)15-8-6-5-7-13(15)2/h5-8,11,25H,4,9-10,12H2,1-3H3
• InChIKey: ZZUWBUZEMFGYKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.662756
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0215342
• LogD (pH = 7.4): 3.1220496
• Log P: 3.1234963
• 摩尔折射率: 110.3017 cm^3
• 极化性: 37.303814 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.46
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 3