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

• ChemBase编号: 613662
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N(Cc1onc(c1)CC)C
• Canonical SMILES: CCc1noc(c1)CN(c1nccc(n1)c1nccc(c1)C(=O)O)C
• InChI: InChI=1S/C17H17N5O3/c1-3-12-9-13(25-21-12)10-22(2)17-19-7-5-14(20-17)15-8-11(16(23)24)4-6-18-15/h4-9H,3,10H2,1-2H3,(H,23,24)
• InChIKey: OMXPFWQJTYIZRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6426942
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.6285592
• LogD (pH = 7.4): -0.81092244
• Log P: 2.2598143
• 摩尔折射率: 91.7389 cm^3
• 极化性: 34.94596 Å^3
• 极化表面积: 105.24 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: 7
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.6
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 6