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

• ChemBase编号: 734857
• 分子式: C18H18N4O4
• 平均质量: 354.35992
• 单一同位素质量: 354.13280508
• SMILES: c1(cc(c2nc(ncc2)NCc2noc(c2)C)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NCc1noc(c1)C
• InChI: InChI=1S/C18H18N4O4/c1-3-25-16-5-4-12(9-14(16)17(23)24)15-6-7-19-18(21-15)20-10-13-8-11(2)26-22-13/h4-9H,3,10H2,1-2H3,(H,23,24)(H,19,20,21)
• InChIKey: PKZAHVUTNDUOBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.36715
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.5631786
• LogD (pH = 7.4): -0.87848026
• Log P: 1.656384
• 摩尔折射率: 96.7764 cm^3
• 极化性: 36.511414 Å^3
• 极化表面积: 110.37 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: 1.97
• LOG S: -3.47
• 极化表面积: 110.37 Å^2
• 可自由旋转的化学键: 7