5-methanesulfonyl-N,2-dimethyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}pyrimidin-4-amine

• ChemBase编号: 737743
• 分子式: C17H23N3O2S2
• 平均质量: 365.51342
• 单一同位素质量: 365.12316899
• SMILES: c1(c(nc(nc1)C)N(CCCSc1ccc(cc1)C)C)S(=O)(=O)C
• Canonical SMILES: Cc1ccc(cc1)SCCCN(c1nc(C)ncc1S(=O)(=O)C)C
• InChI: InChI=1S/C17H23N3O2S2/c1-13-6-8-15(9-7-13)23-11-5-10-20(3)17-16(24(4,21)22)12-18-14(2)19-17/h6-9,12H,5,10-11H2,1-4H3
• InChIKey: YEMWYRTWCJDAEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-N,2-dimethyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}pyrimidin-4-amine
• IUPAC传统名: 5-methanesulfonyl-N,2-dimethyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}pyrimidin-4-amine
• 别名: N,2-dimethyl-N-{3-[(4-methylphenyl)thio]propyl}-5-(methylsulfonyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.545631
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.150323
• LogD (pH = 7.4): 3.1505742
• Log P: 3.1505773
• 摩尔折射率: 102.8961 cm^3
• 极化性: 39.195827 Å^3
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.8
• LOG S: -5.56
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 7