5-[4-methyl-6-(methylamino)pyrimidin-2-yl]thiophene-2-carboxylic acid

• ChemBase编号: 850617
• 分子式: C11H11N3O2S
• 平均质量: 249.28894
• 单一同位素质量: 249.05719761
• SMILES: c1(c2sc(cc2)C(=O)O)nc(cc(n1)C)NC
• Canonical SMILES: CNc1cc(C)nc(n1)c1ccc(s1)C(=O)O
• InChI: InChI=1S/C11H11N3O2S/c1-6-5-9(12-2)14-10(13-6)7-3-4-8(17-7)11(15)16/h3-5H,1-2H3,(H,15,16)(H,12,13,14)
• InChIKey: BWBCWQBNDGGWJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-methyl-6-(methylamino)pyrimidin-2-yl]thiophene-2-carboxylic acid
• IUPAC传统名: 5-[4-methyl-6-(methylamino)pyrimidin-2-yl]thiophene-2-carboxylic acid
• 别名: 5-[4-methyl-6-(methylamino)pyrimidin-2-yl]thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.986227
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.12033056
• LogD (pH = 7.4): -1.274545
• Log P: 0.20660295
• 摩尔折射率: 77.1624 cm^3
• 极化性: 24.623121 Å^3
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.71
• LOG S: -2.48
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 3