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

• ChemBase编号: 228092
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: c1(=O)c2c(nc(n1CCNC(=O)c1cnccc1)CC)cc(c(c2)OC)OC
• Canonical SMILES: CCc1nc2cc(OC)c(cc2c(=O)n1CCNC(=O)c1cccnc1)OC
• InChI: InChI=1S/C20H22N4O4/c1-4-18-23-15-11-17(28-3)16(27-2)10-14(15)20(26)24(18)9-8-22-19(25)13-6-5-7-21-12-13/h5-7,10-12H,4,8-9H2,1-3H3,(H,22,25)
• InChIKey: QYEMBTSVASXEKZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164284002
• PubChem CID: 71755209

理论计算性质

• Acid pKa: 13.829505
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.033769
• LogD (pH = 7.4): 1.0405871
• Log P: 1.0406747
• 摩尔折射率: 105.7471 cm^3
• 极化性: 38.958447 Å^3
• 极化表面积: 93.12 Å^2
• 可自由旋转的化学键: 7
• 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