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

• ChemBase编号: 430105
• 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(cc1N1CC(CO)CCC1)CC
• Canonical SMILES: OCC1CCCN(C1)c1cc(CC)nc2n1nc(c2C)C
• InChI: InChI=1S/C16H24N4O/c1-4-14-8-15(19-7-5-6-13(9-19)10-21)20-16(17-14)11(2)12(3)18-20/h8,13,21H,4-7,9-10H2,1-3H3
• InChIKey: GCHAKOGMKYIKHZ-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}piperidin-3-yl)methanol
• IUPAC传统名: (1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-3-yl)methanol
• 别名: [1-(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.430701
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1469061
• LogD (pH = 7.4): 2.1472182
• Log P: 2.147222
• 摩尔折射率: 94.7501 cm^3
• 极化性: 31.589577 Å^3
• 极化表面积: 53.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.16
• 极化表面积: 53.66 Å^2
• 可自由旋转的化学键: 3