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

• ChemBase编号: 453287
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: n1oc(cc1CNc1nc(c2cc(C(=O)O)ccn2)ccn1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)CNc1nccc(n1)c1nccc(c1)C(=O)O)C
• InChI: InChI=1S/C18H19N5O3/c1-11(2)7-14-9-13(23-26-14)10-21-18-20-6-4-15(22-18)16-8-12(17(24)25)3-5-19-16/h3-6,8-9,11H,7,10H2,1-2H3,(H,24,25)(H,20,21,22)
• InChIKey: OATODQMZNQQSQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6655052
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.7767306
• LogD (pH = 7.4): -0.66277534
• Log P: 2.3494647
• 摩尔折射率: 96.7093 cm^3
• 极化性: 36.78467 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: 2.14
• LOG S: -3.6
• 极化表面积: 114.03 Å^2
• 可自由旋转的化学键: 7