2-methoxy-N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]pyridine-4-carboxamide

• ChemBase编号: 712835
• 分子式: C17H16N4O3
• 平均质量: 324.33394
• 单一同位素质量: 324.12224039
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CN(C(=O)c1cc(ncc1)OC)C
• Canonical SMILES: COc1nccc(c1)C(=O)N(Cc1nc2ccccc2c(=O)[nH]1)C
• InChI: InChI=1S/C17H16N4O3/c1-21(17(23)11-7-8-18-15(9-11)24-2)10-14-19-13-6-4-3-5-12(13)16(22)20-14/h3-9H,10H2,1-2H3,(H,19,20,22)
• InChIKey: FUFPVXMTAKCSNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]pyridine-4-carboxamide
• IUPAC传统名: 2-methoxy-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyridine-4-carboxamide
• 别名: 2-methoxy-N-methyl-N-[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 9.648695
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.96471375
• LogD (pH = 7.4): 0.9629991
• Log P: 0.9651216
• 摩尔折射率: 90.3804 cm^3
• 极化性: 32.75362 Å^3
• 极化表面积: 83.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.46
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 4