2-[2-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid

• ChemBase编号: 621304
• 分子式: C14H10N4O2S
• 平均质量: 298.3198
• 单一同位素质量: 298.05244658
• SMILES: c1(nc(sc1)C)c1nc(c2cc(C(=O)O)ccn2)ccn1
• Canonical SMILES: Cc1scc(n1)c1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C14H10N4O2S/c1-8-17-12(7-21-8)13-16-5-3-10(18-13)11-6-9(14(19)20)2-4-15-11/h2-7H,1H3,(H,19,20)
• InChIKey: ONUJBPQPGCWLQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid
• IUPAC传统名: 2-[2-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid
• 别名: 2-[2-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-yl]isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.5878067
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.43735778
• LogD (pH = 7.4): -1.0402026
• Log P: 2.3468704
• 摩尔折射率: 86.902 cm^3
• 极化性: 30.764315 Å^3
• 极化表面积: 88.86 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: 6
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.75
• 极化表面积: 88.86 Å^2
• 可自由旋转的化学键: 3