5-{4-[(2-hydroxyethyl)amino]quinazolin-6-yl}-1,2-dihydropyridin-2-one

• ChemBase编号: 626628
• 分子式: C15H14N4O2
• 平均质量: 282.29726
• 单一同位素质量: 282.11167571
• SMILES: c12cc(c3c[nH]c(=O)cc3)ccc2ncnc1NCCO
• Canonical SMILES: OCCNc1ncnc2c1cc(cc2)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C15H14N4O2/c20-6-5-16-15-12-7-10(1-3-13(12)18-9-19-15)11-2-4-14(21)17-8-11/h1-4,7-9,20H,5-6H2,(H,17,21)(H,16,18,19)
• InChIKey: VAMSEQBQUJWQTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(2-hydroxyethyl)amino]quinazolin-6-yl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-{4-[(2-hydroxyethyl)amino]quinazolin-6-yl}-1H-pyridin-2-one
• 别名: 5-{4-[(2-hydroxyethyl)amino]quinazolin-6-yl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.247753
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.28868243
• LogD (pH = 7.4): 0.36065358
• Log P: 0.36171085
• 摩尔折射率: 81.9644 cm^3
• 极化性: 30.75832 Å^3
• 极化表面积: 87.14 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: 4
• 质子供体: 3
• Log P: 0.39
• LOG S: -1.59
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 4