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

• ChemBase编号: 782751
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: c12c(c(nc(n2)C)N(CC2(CO)CCCC2)C)c(nn1C)C
• Canonical SMILES: OCC1(CCCC1)CN(c1nc(C)nc2c1c(C)nn2C)C
• InChI: InChI=1S/C16H25N5O/c1-11-13-14(17-12(2)18-15(13)21(4)19-11)20(3)9-16(10-22)7-5-6-8-16/h22H,5-10H2,1-4H3
• InChIKey: ASOHXBOIHGRZRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.070598
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0287266
• LogD (pH = 7.4): 2.1419532
• Log P: 2.1436071
• 摩尔折射率: 99.1808 cm^3
• 极化性: 33.23939 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: 1.05
• LOG S: -2.31
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4