5-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]thiophene-2-carboxylic acid

• ChemBase编号: 414032
• 分子式: C16H13N3O2S
• 平均质量: 311.35832
• 单一同位素质量: 311.07284767
• SMILES: s1c(c2nc(c3c(nc(cc3)C)C)ccn2)ccc1C(=O)O
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)c1ccc(s1)C(=O)O
• InChI: InChI=1S/C16H13N3O2S/c1-9-3-4-11(10(2)18-9)12-7-8-17-15(19-12)13-5-6-14(22-13)16(20)21/h3-8H,1-2H3,(H,20,21)
• InChIKey: IYNSWVOVIDOMKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]thiophene-2-carboxylic acid
• IUPAC传统名: 5-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]thiophene-2-carboxylic acid
• 别名: 5-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.304031
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.72141737
• LogD (pH = 7.4): -0.35031742
• Log P: 0.8245845
• 摩尔折射率: 93.8539 cm^3
• 极化性: 33.417225 Å^3
• 极化表面积: 75.97 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: 5
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.25
• 极化表面积: 75.97 Å^2
• 可自由旋转的化学键: 3