N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methyl-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide

• ChemBase编号: 589725
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N(Cc1c(c(c(cn1)C)OC)C)C
• Canonical SMILES: COc1c(C)cnc(c1C)CN(C(=O)Cn1cnc2c(c1=O)cccc2)C
• InChI: InChI=1S/C20H22N4O3/c1-13-9-21-17(14(2)19(13)27-4)10-23(3)18(25)11-24-12-22-16-8-6-5-7-15(16)20(24)26/h5-9,12H,10-11H2,1-4H3
• InChIKey: KBXACDIWMGSUKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methyl-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide
• IUPAC传统名: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methyl-2-(4-oxoquinazolin-3-yl)acetamide
• 别名: N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-N-methyl-2-(4-oxo-3(4H)-quinazolinyl)acetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 1.44
• LOG S: -3.1

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.210386
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5723577
• LogD (pH = 7.4): 1.467328
• Log P: 1.5242548
• 摩尔折射率: 103.9754 cm^3
• 极化性: 38.313835 Å^3
• 极化表面积: 75.1 Å^2