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

• ChemBase编号: 671838
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: n1n(c2c(c1C)c(ncn2)NCC(Cc1occc1)CO)C
• Canonical SMILES: OCC(Cc1ccco1)CNc1ncnc2c1c(C)nn2C
• InChI: InChI=1S/C15H19N5O2/c1-10-13-14(17-9-18-15(13)20(2)19-10)16-7-11(8-21)6-12-4-3-5-22-12/h3-5,9,11,21H,6-8H2,1-2H3,(H,16,17,18)
• InChIKey: YMBUKCZCHINZLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.416285
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.47658467
• LogD (pH = 7.4): 0.35830936
• Log P: 0.3944344
• 摩尔折射率: 95.8198 cm^3
• 极化性: 31.24428 Å^3
• 极化表面积: 89.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.11
• 极化表面积: 89.0 Å^2
• 可自由旋转的化学键: 6