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

• ChemBase编号: 847773
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: c12c(nc(nc1N(CCC1(O)CCCC1)C)C)n(nc2)C
• Canonical SMILES: Cc1nc(N(CCC2(O)CCCC2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C15H23N5O/c1-11-17-13(12-10-16-20(3)14(12)18-11)19(2)9-8-15(21)6-4-5-7-15/h10,21H,4-9H2,1-3H3
• InChIKey: YICBJYHHOHYQNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}(methyl)amino)ethyl]cyclopentan-1-ol
• IUPAC传统名: 1-[2-({1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}(methyl)amino)ethyl]cyclopentan-1-ol
• 别名: 1-{2-[(1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)(methyl)amino]ethyl}cyclopentanol

理论计算性质

JChem

• Acid pKa: 14.740938
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4739344
• LogD (pH = 7.4): 1.6354483
• Log P: 1.637956
• 摩尔折射率: 94.733 cm^3
• 极化性: 31.479254 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: 0.59
• LOG S: -1.81
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4