4-[4-(ethanesulfonyl)piperazin-1-yl]-6-methyl-2-propylpyrimidine

• ChemBase编号: 534161
• 分子式: C14H24N4O2S
• 平均质量: 312.43096
• 单一同位素质量: 312.16199703
• SMILES: S(=O)(=O)(N1CCN(c2nc(nc(c2)C)CCC)CC1)CC
• Canonical SMILES: CCCc1nc(C)cc(n1)N1CCN(CC1)S(=O)(=O)CC
• InChI: InChI=1S/C14H24N4O2S/c1-4-6-13-15-12(3)11-14(16-13)17-7-9-18(10-8-17)21(19,20)5-2/h11H,4-10H2,1-3H3
• InChIKey: NNABVGLFFSHGIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(ethanesulfonyl)piperazin-1-yl]-6-methyl-2-propylpyrimidine
• IUPAC传统名: 4-[4-(ethanesulfonyl)piperazin-1-yl]-6-methyl-2-propylpyrimidine
• 别名: 4-[4-(ethylsulfonyl)piperazin-1-yl]-6-methyl-2-propylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.60129416
• LogD (pH = 7.4): 1.7925998
• Log P: 1.8863983
• 摩尔折射率: 84.7029 cm^3
• 极化性: 32.54791 Å^3
• 极化表面积: 66.4 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: 1.6
• LOG S: -2.84
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4