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

• ChemBase编号: 576118
• 分子式: C15H23N5
• 平均质量: 273.37662
• 单一同位素质量: 273.19534576
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCC(CC1)N)CC
• Canonical SMILES: CCc1cc(N2CCC(CC2)N)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C15H23N5/c1-4-13-9-14(19-7-5-12(16)6-8-19)20-15(17-13)10(2)11(3)18-20/h9,12H,4-8,16H2,1-3H3
• InChIKey: LUCUTELTGKNSPJ-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-amine
• IUPAC传统名: 1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-amine
• 别名: 1-(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4815983
• LogD (pH = 7.4): -0.9470739
• Log P: 1.5381829
• 摩尔折射率: 91.6884 cm^3
• 极化性: 30.65202 Å^3
• 极化表面积: 59.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.88
• LOG S: -1.79
• 极化表面积: 59.45 Å^2
• 可自由旋转的化学键: 2