2-{2-[(4,7-dimethylquinazolin-2-yl)amino]-5-oxo-4,5-dihydro-1H-imidazol-4-yl}acetic acid

• ChemBase编号: 185661
• 分子式: C15H15N5O3
• 平均质量: 313.3113
• 单一同位素质量: 313.11748937
• SMILES: C1(=NC(C(=O)N1)CC(=O)O)Nc1nc2c(c(n1)C)ccc(c2)C
• Canonical SMILES: OC(=O)CC1N=C(NC1=O)Nc1nc(C)c2c(n1)cc(cc2)C
• InChI: InChI=1S/C15H15N5O3/c1-7-3-4-9-8(2)16-14(17-10(9)5-7)20-15-18-11(6-12(21)22)13(23)19-15/h3-5,11H,6H2,1-2H3,(H,21,22)(H2,16,17,18,19,20,23)
• InChIKey: IXYGMUZUDQMGLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(4,7-dimethylquinazolin-2-yl)amino]-5-oxo-4,5-dihydro-1H-imidazol-4-yl}acetic acid
• IUPAC传统名: {2-[(4,7-dimethylquinazolin-2-yl)amino]-5-oxo-1,4-dihydroimidazol-4-yl}acetic acid

登记号

• PubChem SID: 164241571
• PubChem CID: 3508921

理论计算性质

• Acid pKa: 3.6669223
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.42087638
• LogD (pH = 7.4): -1.8477255
• Log P: 1.1220208
• 摩尔折射率: 82.4088 cm^3
• 极化性: 31.66976 Å^3
• 极化表面积: 116.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds