2-{4-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]phenoxy}acetic acid

• ChemBase编号: 482662
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(nc(cc(n1)CC)c1ccc(OCC(=O)O)cc1)N1CCOCC1
• Canonical SMILES: CCc1nc(nc(c1)c1ccc(cc1)OCC(=O)O)N1CCOCC1
• InChI: InChI=1S/C18H21N3O4/c1-2-14-11-16(20-18(19-14)21-7-9-24-10-8-21)13-3-5-15(6-4-13)25-12-17(22)23/h3-6,11H,2,7-10,12H2,1H3,(H,22,23)
• InChIKey: ZZLLBJHUPHFTAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]phenoxy}acetic acid
• IUPAC传统名: 4-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]phenoxyacetic acid
• 别名: [4-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)phenoxy]acetic acid

理论计算性质

JChem

• Acid pKa: 3.2660375
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.62739027
• LogD (pH = 7.4): -0.61431324
• Log P: 1.542458
• 摩尔折射率: 92.7018 cm^3
• 极化性: 36.433506 Å^3
• 极化表面积: 84.78 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: 6
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.4
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 6