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

• ChemBase编号: 331248
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCN(Cc2ncccc2C)CC1)CC
• Canonical SMILES: CCc1cc(N2CCN(CC2)Cc2ncccc2C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C21H28N6/c1-5-18-13-20(27-21(23-18)16(3)17(4)24-27)26-11-9-25(10-12-26)14-19-15(2)7-6-8-22-19/h6-8,13H,5,9-12,14H2,1-4H3
• InChIKey: OLVFGTZTGGUUFM-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-[(3-methylpyridin-2-yl)methyl]piperazine
• IUPAC传统名: 1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-[(3-methylpyridin-2-yl)methyl]piperazine
• 别名: 5-ethyl-2,3-dimethyl-7-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.068265
• LogD (pH = 7.4): 3.1995232
• Log P: 3.2758186
• 摩尔折射率: 119.3314 cm^3
• 极化性: 41.113266 Å^3
• 极化表面积: 49.56 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: 4
• 质子供体: 0
• Log P: 2.78
• LOG S: -1.92
• 极化表面积: 49.56 Å^2
• 可自由旋转的化学键: 4