2-(6,7-dimethoxy-2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 226442
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: n1(c(=O)c2c(nc1C)cc(c(c2)OC)OC)CC(=O)NCc1ccncc1
• Canonical SMILES: COc1cc2c(cc1OC)nc(n(c2=O)CC(=O)NCc1ccncc1)C
• InChI: InChI=1S/C19H20N4O4/c1-12-22-15-9-17(27-3)16(26-2)8-14(15)19(25)23(12)11-18(24)21-10-13-4-6-20-7-5-13/h4-9H,10-11H2,1-3H3,(H,21,24)
• InChIKey: UNSBSMOKXYMIPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6,7-dimethoxy-2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)-N-(pyridin-4-ylmethyl)acetamide

登记号

• PubChem SID: 164282352
• PubChem CID: 71692384

理论计算性质

• Acid pKa: 14.26352
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.027131034
• LogD (pH = 7.4): 0.08166112
• Log P: 0.083291486
• 摩尔折射率: 100.4722 cm^3
• 极化性: 37.33034 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