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

• ChemBase编号: 725384
• 分子式: C17H17N5O2S
• 平均质量: 355.41418
• 单一同位素质量: 355.11029581
• SMILES: n1c(csc1CCC)CNc1nc(c2cc(C(=O)O)ccn2)ccn1
• Canonical SMILES: CCCc1scc(n1)CNc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C17H17N5O2S/c1-2-3-15-21-12(10-25-15)9-20-17-19-7-5-13(22-17)14-8-11(16(23)24)4-6-18-14/h4-8,10H,2-3,9H2,1H3,(H,23,24)(H,19,20,22)
• InChIKey: ULDRQFITNNOFKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7151554
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.88577455
• LogD (pH = 7.4): -0.5536718
• Log P: 2.28058
• 摩尔折射率: 95.321 cm^3
• 极化性: 36.732304 Å^3
• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.8
• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 7