5-methanesulfonyl-2-methyl-N-[1-(thiophen-3-yl)propan-2-yl]pyrimidin-4-amine

• ChemBase编号: 670266
• 分子式: C13H17N3O2S2
• 平均质量: 311.42298
• 单一同位素质量: 311.0762188
• SMILES: c1(c(S(=O)(=O)C)cnc(n1)C)NC(Cc1cscc1)C
• Canonical SMILES: CC(Nc1nc(C)ncc1S(=O)(=O)C)Cc1cscc1
• InChI: InChI=1S/C13H17N3O2S2/c1-9(6-11-4-5-19-8-11)15-13-12(20(3,17)18)7-14-10(2)16-13/h4-5,7-9H,6H2,1-3H3,(H,14,15,16)
• InChIKey: DNBOEKUUANJURF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-2-methyl-N-[1-(thiophen-3-yl)propan-2-yl]pyrimidin-4-amine
• IUPAC传统名: 5-methanesulfonyl-2-methyl-N-[1-(thiophen-3-yl)propan-2-yl]pyrimidin-4-amine
• 别名: 2-methyl-5-(methylsulfonyl)-N-[1-methyl-2-(3-thienyl)ethyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.289476
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7421852
• LogD (pH = 7.4): 1.7424717
• Log P: 1.7424754
• 摩尔折射率: 82.7498 cm^3
• 极化性: 31.16435 Å^3
• 极化表面积: 71.95 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: 2.63
• LOG S: -3.97
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 5