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

• ChemBase编号: 325931
• 分子式: C15H13N5O3
• 平均质量: 311.29542
• 单一同位素质量: 311.1018393
• SMILES: n1c(cc(o1)C)CNc1nc(c2cc(C(=O)O)ccn2)ccn1
• Canonical SMILES: Cc1onc(c1)CNc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C15H13N5O3/c1-9-6-11(20-23-9)8-18-15-17-5-3-12(19-15)13-7-10(14(21)22)2-4-16-13/h2-7H,8H2,1H3,(H,21,22)(H,17,18,19)
• InChIKey: NLEXDTJQUSYFNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6655238
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.4773798
• LogD (pH = 7.4): -1.9168855
• Log P: 1.0952715
• 摩尔折射率: 83.0357 cm^3
• 极化性: 31.279444 Å^3
• 极化表面积: 114.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.73
• LOG S: -2.09
• 极化表面积: 114.03 Å^2
• 可自由旋转的化学键: 5