1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

• ChemBase编号: 673942
• 分子式: C21H30N6
• 平均质量: 366.5031
• 单一同位素质量: 366.25319499
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCC(CCn2c(ncc2)C)CC1)CC
• Canonical SMILES: CCc1cc(N2CCC(CC2)CCn2ccnc2C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C21H30N6/c1-5-19-14-20(27-21(23-19)15(2)16(3)24-27)26-11-7-18(8-12-26)6-10-25-13-9-22-17(25)4/h9,13-14,18H,5-8,10-12H2,1-4H3
• InChIKey: VPDCDQKINCEOOO-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}-4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-[2-(2-methylimidazol-1-yl)ethyl]piperidine
• 别名: 5-ethyl-2,3-dimethyl-7-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}pyrazolo[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): 2.1791446
• LogD (pH = 7.4): 2.947293
• Log P: 3.192374
• 摩尔折射率: 119.6158 cm^3
• 极化性: 40.9015 Å^3
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.52
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 5