N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide

• ChemBase编号: 317616
• 分子式: C19H17N5O2
• 平均质量: 347.37058
• 单一同位素质量: 347.13822481
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NCc1nc2n(c1)cc(cc2)C
• Canonical SMILES: O=C(Cn1cnc2c(c1=O)cccc2)NCc1nc2n(c1)cc(cc2)C
• InChI: InChI=1S/C19H17N5O2/c1-13-6-7-17-22-14(10-23(17)9-13)8-20-18(25)11-24-12-21-16-5-3-2-4-15(16)19(24)26/h2-7,9-10,12H,8,11H2,1H3,(H,20,25)
• InChIKey: NOHBWIQBLFQSCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide
• IUPAC传统名: N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2-(4-oxoquinazolin-3-yl)acetamide
• 别名: N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2-(4-oxo-3(4H)-quinazolinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.237111
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20952126
• LogD (pH = 7.4): 0.92152274
• Log P: 0.9488046
• 摩尔折射率: 99.6096 cm^3
• 极化性: 36.04009 Å^3
• 极化表面积: 79.07 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: 1
• Log P: 1.04
• LOG S: -2.62
• 极化表面积: 81.29 Å^2
• 可自由旋转的化学键: 4