1-(2,6-dimethylpyridin-4-yl)-4-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine

• ChemBase编号: 317100
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: n12c(cc(nc1ccn2)CC)N1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: CCc1cc(N2CCN(CC2)c2cc(C)nc(c2)C)n2c(n1)ccn2
• InChI: InChI=1S/C19H24N6/c1-4-16-13-19(25-18(22-16)5-6-20-25)24-9-7-23(8-10-24)17-11-14(2)21-15(3)12-17/h5-6,11-13H,4,7-10H2,1-3H3
• InChIKey: PMEWIXHFLAZMEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylpyridin-4-yl)-4-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine
• IUPAC传统名: 1-(2,6-dimethylpyridin-4-yl)-4-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine
• 别名: 7-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-5-ethylpyrazolo[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): 0.5540712
• LogD (pH = 7.4): 0.8534426
• Log P: 2.465521
• 摩尔折射率: 110.2486 cm^3
• 极化性: 37.123444 Å^3
• 极化表面积: 49.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.1
• 极化表面积: 49.56 Å^2
• 可自由旋转的化学键: 3