5-methanesulfonyl-4-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-2-methylpyrimidine

• ChemBase编号: 371219
• 分子式: C15H20N6O3S
• 平均质量: 364.4227
• 单一同位素质量: 364.13175953
• SMILES: c1(c(S(=O)(=O)C)cnc(n1)C)N1CCN(c2nc(ccn2)OC)CC1
• Canonical SMILES: COc1ccnc(n1)N1CCN(CC1)c1nc(C)ncc1S(=O)(=O)C
• InChI: InChI=1S/C15H20N6O3S/c1-11-17-10-12(25(3,22)23)14(18-11)20-6-8-21(9-7-20)15-16-5-4-13(19-15)24-2/h4-5,10H,6-9H2,1-3H3
• InChIKey: SKCGUMSVLXVPQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-4-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-2-methylpyrimidine
• IUPAC传统名: 5-methanesulfonyl-4-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-2-methylpyrimidine
• 别名: 4-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-2-methyl-5-(methylsulfonyl)pyrimidine

理论计算性质

JChem

• Acid pKa: 19.544697
• 质子受体: 9
• 质子供体: 0
• LogD (pH = 5.5): 1.100205
• LogD (pH = 7.4): 1.1468287
• Log P: 1.1474594
• 摩尔折射率: 96.028 cm^3
• 极化性: 35.633972 Å^3
• 极化表面积: 101.41 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: 7
• 质子供体: 0
• Log P: 0.41
• LOG S: -3.64
• 极化表面积: 101.41 Å^2
• 可自由旋转的化学键: 4