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

• ChemBase编号: 774668
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: n12c(c(c(n2)C)C)nc(cc1N(CC1(CO)CCC1)C)CC
• Canonical SMILES: CCc1cc(N(CC2(CO)CCC2)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C17H26N4O/c1-5-14-9-15(20(4)10-17(11-22)7-6-8-17)21-16(18-14)12(2)13(3)19-21/h9,22H,5-8,10-11H2,1-4H3
• InChIKey: FBIHXTCCGGCKCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}(methyl)amino)methyl]cyclobutyl}methanol
• IUPAC传统名: {1-[({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}(methyl)amino)methyl]cyclobutyl}methanol
• 别名: (1-{[(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)(methyl)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): 2.6490624
• LogD (pH = 7.4): 2.6493766
• Log P: 2.6493807
• 摩尔折射率: 99.0224 cm^3
• 极化性: 33.42961 Å^3
• 极化表面积: 53.66 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: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -3.98
• 极化表面积: 53.66 Å^2
• 可自由旋转的化学键: 5