N2-[1-(4-methanesulfonylphenyl)ethyl]-N4,N4,5-trimethylpyrimidine-2,4-diamine

• ChemBase编号: 350964
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: n1c(c(cnc1NC(c1ccc(S(=O)(=O)C)cc1)C)C)N(C)C
• Canonical SMILES: CC(c1ccc(cc1)S(=O)(=O)C)Nc1ncc(c(n1)N(C)C)C
• InChI: InChI=1S/C16H22N4O2S/c1-11-10-17-16(19-15(11)20(3)4)18-12(2)13-6-8-14(9-7-13)23(5,21)22/h6-10,12H,1-5H3,(H,17,18,19)
• InChIKey: DGMWAVFBZGIJLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[1-(4-methanesulfonylphenyl)ethyl]-N4,N4,5-trimethylpyrimidine-2,4-diamine
• IUPAC传统名: N2-[1-(4-methanesulfonylphenyl)ethyl]-N4,N4,5-trimethylpyrimidine-2,4-diamine
• 别名: N~4~,N~4~,5-trimethyl-N~2~-{1-[4-(methylsulfonyl)phenyl]ethyl}pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.964556
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2575694
• LogD (pH = 7.4): 2.288277
• Log P: 2.3985791
• 摩尔折射率: 95.6804 cm^3
• 极化性: 35.52007 Å^3
• 极化表面积: 75.19 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: 2.02
• LOG S: -3.36
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5