3-{[3-({trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)piperidin-1-yl]methyl}phenol

• ChemBase编号: 582562
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c12c(c(nc(n2)C)NC2CN(Cc3cc(O)ccc3)CCC2)c(nn1C)C
• Canonical SMILES: Oc1cccc(c1)CN1CCCC(C1)Nc1nc(C)nc2c1c(C)nn2C
• InChI: InChI=1S/C20H26N6O/c1-13-18-19(21-14(2)22-20(18)25(3)24-13)23-16-7-5-9-26(12-16)11-15-6-4-8-17(27)10-15/h4,6,8,10,16,27H,5,7,9,11-12H2,1-3H3,(H,21,22,23)
• InChIKey: QOZQVPDJRBNJKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-({trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)piperidin-1-yl]methyl}phenol
• IUPAC传统名: 3-{[3-({trimethylpyrazolo[3,4-d]pyrimidin-4-yl}amino)piperidin-1-yl]methyl}phenol
• 别名: 3-({3-[(1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-piperidinyl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 9.445657
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.04426306
• LogD (pH = 7.4): 1.8241605
• Log P: 2.415482
• 摩尔折射率: 119.453 cm^3
• 极化性: 40.656715 Å^3
• 极化表面积: 79.1 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: 5
• 质子供体: 2
• Log P: 1.9
• LOG S: -1.91
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 4