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

• ChemBase编号: 387965
• 分子式: C11H11N3O2S
• 平均质量: 249.28894
• 单一同位素质量: 249.05719761
• SMILES: s1c(ccc1c1cc(ncn1)N(C)C)C(=O)O
• Canonical SMILES: CN(c1ncnc(c1)c1ccc(s1)C(=O)O)C
• InChI: InChI=1S/C11H11N3O2S/c1-14(2)10-5-7(12-6-13-10)8-3-4-9(17-8)11(15)16/h3-6H,1-2H3,(H,15,16)
• InChIKey: MBYVGVWVCVYVAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9129345
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.19245104
• LogD (pH = 7.4): -1.0663798
• Log P: 1.4638149
• 摩尔折射率: 66.1588 cm^3
• 极化性: 25.34179 Å^3
• 极化表面积: 66.32 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: 1
• Log P: 2.18
• LOG S: -2.88
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3