(1-{[methyl({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl})amino]methyl}cyclobutyl)methanol

• ChemBase编号: 578295
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: n12c(c(c(n2)C)C)nc(cc1N(CC1(CO)CCC1)C)C
• Canonical SMILES: OCC1(CCC1)CN(c1cc(C)nc2n1nc(c2C)C)C
• InChI: InChI=1S/C16H24N4O/c1-11-8-14(19(4)9-16(10-21)6-5-7-16)20-15(17-11)12(2)13(3)18-20/h8,21H,5-7,9-10H2,1-4H3
• InChIKey: WCJGGUDMMVEZQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[methyl({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl})amino]methyl}cyclobutyl)methanol
• IUPAC传统名: (1-{[methyl({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl})amino]methyl}cyclobutyl)methanol
• 别名: (1-{[methyl(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl}cyclobutyl)methanol

理论计算性质

JChem

• Acid pKa: 15.070607
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9485202
• LogD (pH = 7.4): 1.9488407
• Log P: 1.9488448
• 摩尔折射率: 94.3955 cm^3
• 极化性: 31.59014 Å^3
• 极化表面积: 53.66 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: 3
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.43
• 极化表面积: 53.66 Å^2
• 可自由旋转的化学键: 4