(1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)methanol

• ChemBase编号: 400634
• 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(cc1N1CCC(CC1)CO)CC
• Canonical SMILES: OCC1CCN(CC1)c1cc(CC)nc2n1nc(c2C)C
• InChI: InChI=1S/C16H24N4O/c1-4-14-9-15(19-7-5-13(10-21)6-8-19)20-16(17-14)11(2)12(3)18-20/h9,13,21H,4-8,10H2,1-3H3
• InChIKey: COFIOZHUDPKHEX-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-4-yl)methanol
• IUPAC传统名: (1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)methanol
• 别名: [1-(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.46715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1053488
• LogD (pH = 7.4): 2.1056614
• Log P: 2.1056654
• 摩尔折射率: 94.8489 cm^3
• 极化性: 31.589584 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: 2.19
• LOG S: -3.17
• 极化表面积: 53.66 Å^2
• 可自由旋转的化学键: 3