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

• ChemBase编号: 849710
• 分子式: C16H15N5O2S
• 平均质量: 341.3876
• 单一同位素质量: 341.09464575
• SMILES: n1c(scc1CC)CNc1nc(c2cc(C(=O)O)ccn2)ccn1
• Canonical SMILES: CCc1csc(n1)CNc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C16H15N5O2S/c1-2-11-9-24-14(20-11)8-19-16-18-6-4-12(21-16)13-7-10(15(22)23)3-5-17-13/h3-7,9H,2,8H2,1H3,(H,22,23)(H,18,19,21)
• InChIKey: BOGRUAJBZGRAQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6736064
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.44095325
• LogD (pH = 7.4): -0.9985433
• Log P: 1.9804808
• 摩尔折射率: 90.72 cm^3
• 极化性: 34.896168 Å^3
• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.64
• LOG S: -3.94
• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 6