2-[4-(benzenesulfonyl)piperazin-1-yl]-5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidine

• ChemBase编号: 819701
• 分子式: C19H22N6O2S
• 平均质量: 398.48198
• 单一同位素质量: 398.15249497
• SMILES: S(=O)(=O)(N1CCN(c2nc(c3cn(nc3)C)c(cn2)C)CC1)c1ccccc1
• Canonical SMILES: Cn1ncc(c1)c1nc(ncc1C)N1CCN(CC1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C19H22N6O2S/c1-15-12-20-19(22-18(15)16-13-21-23(2)14-16)24-8-10-25(11-9-24)28(26,27)17-6-4-3-5-7-17/h3-7,12-14H,8-11H2,1-2H3
• InChIKey: ZTBJSSFIQKHTME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(benzenesulfonyl)piperazin-1-yl]-5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidine
• IUPAC传统名: 2-[4-(benzenesulfonyl)piperazin-1-yl]-5-methyl-4-(1-methylpyrazol-4-yl)pyrimidine
• 别名: 5-methyl-4-(1-methyl-1H-pyrazol-4-yl)-2-[4-(phenylsulfonyl)piperazin-1-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.493512
• LogD (pH = 7.4): 2.4944887
• Log P: 2.4945014
• 摩尔折射率: 119.877 cm^3
• 极化性: 42.474033 Å^3
• 极化表面积: 84.22 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: 5
• 质子供体: 0
• Log P: 1.57
• LOG S: -3.45
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 3