2-[(8-methoxy-4-methylquinazolin-2-yl)amino]-1-methyl-1,4-dihydroquinazolin-4-one

• ChemBase编号: 188879
• 分子式: C19H17N5O2
• 平均质量: 347.37058
• 单一同位素质量: 347.13822481
• SMILES: c1(nc(=O)c2c(n1C)cccc2)Nc1nc2c(c(n1)C)cccc2OC
• Canonical SMILES: COc1cccc2c1nc(Nc1nc(=O)c3c(n1C)cccc3)nc2C
• InChI: InChI=1S/C19H17N5O2/c1-11-12-8-6-10-15(26-3)16(12)21-18(20-11)23-19-22-17(25)13-7-4-5-9-14(13)24(19)2/h4-10H,1-3H3,(H,20,21,22,23,25)
• InChIKey: BSWTWSLMXBWEQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(8-methoxy-4-methylquinazolin-2-yl)amino]-1-methyl-1,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-[(8-methoxy-4-methylquinazolin-2-yl)amino]-1-methylquinazolin-4-one

登记号

• PubChem SID: 164244789
• PubChem CID: 845367

理论计算性质

• Acid pKa: 12.6821375
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.6744084
• LogD (pH = 7.4): 2.6746461
• Log P: 2.6746514
• 摩尔折射率: 100.0663 cm^3
• 极化性: 37.767086 Å^3
• 极化表面积: 79.71 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