2-{2-[(6-ethoxy-4-methylquinazolin-2-yl)amino]-5-oxo-4,5-dihydro-1H-imidazol-4-yl}acetic acid

• ChemBase编号: 185908
• 分子式: C16H17N5O4
• 平均质量: 343.33728
• 单一同位素质量: 343.12805405
• SMILES: C1(=NC(C(=O)N1)CC(=O)O)Nc1nc(c2c(n1)ccc(c2)OCC)C
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)NC1=NC(C(=O)N1)CC(=O)O
• InChI: InChI=1S/C16H17N5O4/c1-3-25-9-4-5-11-10(6-9)8(2)17-15(18-11)21-16-19-12(7-13(22)23)14(24)20-16/h4-6,12H,3,7H2,1-2H3,(H,22,23)(H2,17,18,19,20,21,24)
• InChIKey: VFLMJLOFJMWPKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(6-ethoxy-4-methylquinazolin-2-yl)amino]-5-oxo-4,5-dihydro-1H-imidazol-4-yl}acetic acid
• IUPAC传统名: {2-[(6-ethoxy-4-methylquinazolin-2-yl)amino]-5-oxo-1,4-dihydroimidazol-4-yl}acetic acid

登记号

• PubChem SID: 164241818
• PubChem CID: 2873762

理论计算性质

• Acid pKa: 3.5892124
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -0.74165463
• LogD (pH = 7.4): -2.1645505
• Log P: 0.9948254
• 摩尔折射率: 88.5794 cm^3
• 极化性: 34.287045 Å^3
• 极化表面积: 125.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds