1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-3-(1H-imidazol-1-ylmethyl)piperidine

• ChemBase编号: 358756
• 分子式: C19H26N6
• 平均质量: 338.44994
• 单一同位素质量: 338.22189486
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CC(Cn2cncc2)CCC1)CC
• Canonical SMILES: CCc1cc(N2CCCC(C2)Cn2ccnc2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C19H26N6/c1-4-17-10-18(25-19(21-17)14(2)15(3)22-25)24-8-5-6-16(12-24)11-23-9-7-20-13-23/h7,9-10,13,16H,4-6,8,11-12H2,1-3H3
• InChIKey: OUXFSMZDBBRBKS-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}-3-(1H-imidazol-1-ylmethyl)piperidine
• IUPAC传统名: 1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-3-(imidazol-1-ylmethyl)piperidine
• 别名: 5-ethyl-7-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-2,3-dimethylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2113457
• LogD (pH = 7.4): 2.675869
• Log P: 2.744251
• 摩尔折射率: 110.3983 cm^3
• 极化性: 37.29637 Å^3
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.68
• LOG S: -3.96
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 4