N-[2-(6,7-dimethoxy-2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)ethyl]pyridine-3-carboxamide

• ChemBase编号: 228204
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: c1(=O)c2c(nc(n1CCNC(=O)c1cnccc1)C)cc(c(c2)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)nc(n(c2=O)CCNC(=O)c1cccnc1)C
• InChI: InChI=1S/C19H20N4O4/c1-12-22-15-10-17(27-3)16(26-2)9-14(15)19(25)23(12)8-7-21-18(24)13-5-4-6-20-11-13/h4-6,9-11H,7-8H2,1-3H3,(H,21,24)
• InChIKey: HPMOZKAXLRUYKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6,7-dimethoxy-2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)ethyl]pyridine-3-carboxamide
• IUPAC传统名: N-[2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)ethyl]pyridine-3-carboxamide

登记号

• PubChem SID: 164284114
• PubChem CID: 71755319

理论计算性质

• Acid pKa: 13.829505
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.33362195
• LogD (pH = 7.4): 0.34005615
• Log P: 0.34013885
• 摩尔折射率: 101.1202 cm^3
• 极化性: 37.12567 Å^3
• 极化表面积: 93.12 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