2-(2-{[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 363615
• 分子式: C17H17N5O2S
• 平均质量: 355.41418
• 单一同位素质量: 355.11029581
• SMILES: n1c(c(sc1C)CNc1nc(c2cc(C(=O)O)ccn2)ccn1)CC
• Canonical SMILES: CCc1nc(sc1CNc1nccc(n1)c1nccc(c1)C(=O)O)C
• InChI: InChI=1S/C17H17N5O2S/c1-3-12-15(25-10(2)21-12)9-20-17-19-7-5-13(22-17)14-8-11(16(23)24)4-6-18-14/h4-8H,3,9H2,1-2H3,(H,23,24)(H,19,20,22)
• InChIKey: YFKOGYSZRDIEAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC传统名: 2-(2-{[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• 别名: 2-(2-{[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]amino}pyrimidin-4-yl)isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.7540195
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.623801
• LogD (pH = 7.4): -0.8155925
• Log P: 1.9068362
• 摩尔折射率: 95.6178 cm^3
• 极化性: 36.65159 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: 2.28
• LOG S: -3.74
• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 6