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

• ChemBase编号: 192365
• 分子式: C17H17N5O4
• 平均质量: 355.34798
• 单一同位素质量: 355.12805405
• SMILES: c1(nc(=O)cc([nH]1)CC(=O)OC)Nc1nc(c2c(n1)ccc(c2)OC)C
• Canonical SMILES: COC(=O)Cc1[nH]c(Nc2nc(C)c3c(n2)ccc(c3)OC)nc(=O)c1
• InChI: InChI=1S/C17H17N5O4/c1-9-12-8-11(25-2)4-5-13(12)20-16(18-9)22-17-19-10(6-14(23)21-17)7-15(24)26-3/h4-6,8H,7H2,1-3H3,(H2,18,19,20,21,22,23)
• InChIKey: MNHFNHHWJXXNHM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248275
• PubChem CID: 1078927

理论计算性质

• Acid pKa: 7.365797
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.8625856
• LogD (pH = 7.4): 0.58922285
• Log P: 0.8680682
• 摩尔折射率: 94.6483 cm^3
• 极化性: 36.121094 Å^3
• 极化表面积: 114.8 Å^2
• 可自由旋转的化学键: 6
• 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