N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide

• ChemBase编号: 737771
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NCCc1nc(nc(c1)O)C
• Canonical SMILES: O=C(Cn1cnc2c(c1=O)cccc2)NCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C17H17N5O3/c1-11-20-12(8-15(23)21-11)6-7-18-16(24)9-22-10-19-14-5-3-2-4-13(14)17(22)25/h2-5,8,10H,6-7,9H2,1H3,(H,18,24)(H,20,21,23)
• InChIKey: VVVVQJGZKCUEOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide
• IUPAC传统名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2-(4-oxoquinazolin-3-yl)acetamide
• 别名: N-[2-(6-hydroxy-2-methyl-4-pyrimidinyl)ethyl]-2-(4-oxo-3(4H)-quinazolinyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.007233
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.77306885
• LogD (pH = 7.4): 0.7741845
• Log P: 0.77420926
• 摩尔折射率: 92.9725 cm^3
• 极化性: 33.791607 Å^3
• 极化表面积: 107.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.32
• LOG S: -1.86
• 极化表面积: 110.0 Å^2
• 可自由旋转的化学键: 5