4-[(1S,2R)-2-({6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-1-hydroxypropyl]phenol

• ChemBase编号: 832297
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c12nc(nc(c1cnn2C)N[C@@H]([C@H](c1ccc(cc1)O)O)C)C1CCCC1
• Canonical SMILES: C[C@H]([C@H](c1ccc(cc1)O)O)Nc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C20H25N5O2/c1-12(17(27)13-7-9-15(26)10-8-13)22-19-16-11-21-25(2)20(16)24-18(23-19)14-5-3-4-6-14/h7-12,14,17,26-27H,3-6H2,1-2H3,(H,22,23,24)/t12-,17-/m1/s1
• InChIKey: PMECXGCRAWNYPE-SJKOYZFVSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,2R)-2-({6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-1-hydroxypropyl]phenol
• IUPAC传统名: 4-[(1S,2R)-2-({6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)-1-hydroxypropyl]phenol
• 别名: 4-{(1S*,2R*)-2-[(6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-hydroxypropyl}phenol

理论计算性质

JChem

• Acid pKa: 9.471365
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.3108034
• LogD (pH = 7.4): 3.307305
• Log P: 3.310961
• 摩尔折射率: 116.6137 cm^3
• 极化性: 39.829144 Å^3
• 极化表面积: 96.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.38
• LOG S: -3.33
• 极化表面积: 96.09 Å^2
• 可自由旋转的化学键: 5