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

• ChemBase编号: 552895
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: c1(cc(c2nc(N(Cc3onc(c3)C)C)ncc2)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)N(Cc1onc(c1)C)C
• InChI: InChI=1S/C19H20N4O4/c1-4-26-17-6-5-13(10-15(17)18(24)25)16-7-8-20-19(21-16)23(3)11-14-9-12(2)22-27-14/h5-10H,4,11H2,1-3H3,(H,24,25)
• InChIKey: JGYYEGZAKIQVCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.314201
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.96658534
• LogD (pH = 7.4): -0.47503158
• Log P: 2.1228313
• 摩尔折射率: 100.8527 cm^3
• 极化性: 38.34506 Å^3
• 极化表面积: 101.58 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: 1
• Log P: 2.97
• LOG S: -4.42
• 极化表面积: 101.58 Å^2
• 可自由旋转的化学键: 7