1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-N,N-dimethylpiperidin-3-amine

• ChemBase编号: 395292
• 分子式: C15H23N5
• 平均质量: 273.37662
• 单一同位素质量: 273.19534576
• SMILES: n12c(nc(cc1N1CC(N(C)C)CCC1)C)cc(n2)C
• Canonical SMILES: CN(C1CCCN(C1)c1cc(C)nc2n1nc(c2)C)C
• InChI: InChI=1S/C15H23N5/c1-11-9-15(20-14(16-11)8-12(2)17-20)19-7-5-6-13(10-19)18(3)4/h8-9,13H,5-7,10H2,1-4H3
• InChIKey: CPYNOOUTJUHRNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-N,N-dimethylpiperidin-3-amine
• IUPAC传统名: 1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-N,N-dimethylpiperidin-3-amine
• 别名: 1-(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-N,N-dimethylpiperidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7400585
• LogD (pH = 7.4): -0.3343606
• Log P: 1.5972569
• 摩尔折射率: 91.8688 cm^3
• 极化性: 30.733488 Å^3
• 极化表面积: 36.67 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: 0
• Log P: 1.54
• LOG S: -1.5
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 2