methyl 2-{2-[(4-methylquinazolin-2-yl)amino]-6-oxo-3,6-dihydropyrimidin-4-yl}acetate

• ChemBase编号: 191479
• 分子式: C16H15N5O3
• 平均质量: 325.322
• 单一同位素质量: 325.11748937
• SMILES: c1(nc(=O)cc([nH]1)CC(=O)OC)Nc1nc(c2c(n1)cccc2)C
• Canonical SMILES: COC(=O)Cc1cc(=O)nc([nH]1)Nc1nc(C)c2c(n1)cccc2
• InChI: InChI=1S/C16H15N5O3/c1-9-11-5-3-4-6-12(11)19-15(17-9)21-16-18-10(7-13(22)20-16)8-14(23)24-2/h3-7H,8H2,1-2H3,(H2,17,18,19,20,21,22)
• InChIKey: BJZDQJREKFISJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{2-[(4-methylquinazolin-2-yl)amino]-6-oxo-3,6-dihydropyrimidin-4-yl}acetate
• IUPAC传统名: methyl 2-{2-[(4-methylquinazolin-2-yl)amino]-6-oxo-3H-pyrimidin-4-yl}acetate

登记号

• PubChem SID: 164247389
• PubChem CID: 905643

理论计算性质

• Acid pKa: 7.364304
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.020255
• LogD (pH = 7.4): 0.74624836
• Log P: 1.0257394
• 摩尔折射率: 88.1851 cm^3
• 极化性: 33.586338 Å^3
• 极化表面积: 105.57 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: Derivatives & analogs of Natural Compounds