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

• ChemBase编号: 709698
• 分子式: C18H18N4O4
• 平均质量: 354.35992
• 单一同位素质量: 354.13280508
• SMILES: c1(cc(c2nc(N(Cc3nocc3)C)ncc2)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)N(Cc1nocc1)C
• InChI: InChI=1S/C18H18N4O4/c1-3-25-16-5-4-12(10-14(16)17(23)24)15-6-8-19-18(20-15)22(2)11-13-7-9-26-21-13/h4-10H,3,11H2,1-2H3,(H,23,24)
• InChIKey: AKJVHLVGKIYPMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.315478
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.9967453
• LogD (pH = 7.4): -0.44487718
• Log P: 2.1514041
• 摩尔折射率: 95.8615 cm^3
• 极化性: 36.586784 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: 2.51
• LOG S: -3.93
• 极化表面积: 101.58 Å^2
• 可自由旋转的化学键: 7