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

• ChemBase编号: 407770
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: n1c(nccc1c1cc(C(=O)O)ccn1)NCc1onc(c1)CCC
• Canonical SMILES: CCCc1noc(c1)CNc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C17H17N5O3/c1-2-3-12-9-13(25-22-12)10-20-17-19-7-5-14(21-17)15-8-11(16(23)24)4-6-18-15/h4-9H,2-3,10H2,1H3,(H,23,24)(H,19,20,21)
• InChIKey: COFUVERVAYFOJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6648533
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.43805405
• LogD (pH = 7.4): -1.0014492
• Log P: 2.0120797
• 摩尔折射率: 92.1051 cm^3
• 极化性: 34.946247 Å^3
• 极化表面积: 114.03 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: 7
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.2
• 极化表面积: 114.03 Å^2
• 可自由旋转的化学键: 7