6-[4-(ethanesulfonyl)piperazin-1-yl]-N2,N2-diethylpyrimidine-2,4-diamine

• ChemBase编号: 319701
• 分子式: C14H26N6O2S
• 平均质量: 342.46024
• 单一同位素质量: 342.1837951
• SMILES: n1c(nc(cc1N1CCN(S(=O)(=O)CC)CC1)N)N(CC)CC
• Canonical SMILES: CCN(c1nc(N)cc(n1)N1CCN(CC1)S(=O)(=O)CC)CC
• InChI: InChI=1S/C14H26N6O2S/c1-4-18(5-2)14-16-12(15)11-13(17-14)19-7-9-20(10-8-19)23(21,22)6-3/h11H,4-10H2,1-3H3,(H2,15,16,17)
• InChIKey: UZIJRZGLPWAMLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(ethanesulfonyl)piperazin-1-yl]-N2,N2-diethylpyrimidine-2,4-diamine
• IUPAC传统名: 6-[4-(ethanesulfonyl)piperazin-1-yl]-N2,N2-diethylpyrimidine-2,4-diamine
• 别名: N~2~,N~2~-diethyl-6-[4-(ethylsulfonyl)piperazin-1-yl]pyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.12291814
• LogD (pH = 7.4): 1.0048553
• Log P: 1.0962641
• 摩尔折射率: 95.1448 cm^3
• 极化性: 35.005543 Å^3
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.97
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 5