2-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}acetamide

• ChemBase编号: 704410
• 分子式: C18H15N7O2
• 平均质量: 361.3574
• 单一同位素质量: 361.12872276
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NCc1nc(n[nH]1)c1ccncc1
• Canonical SMILES: O=C(Cn1cnc2c(c1=O)cccc2)NCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C18H15N7O2/c26-16(10-25-11-21-14-4-2-1-3-13(14)18(25)27)20-9-15-22-17(24-23-15)12-5-7-19-8-6-12/h1-8,11H,9-10H2,(H,20,26)(H,22,23,24)
• InChIKey: FJRISUFFUJAQCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(4-oxoquinazolin-3-yl)-N-{[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]methyl}acetamide
• 别名: 2-(4-oxo-3(4H)-quinazolinyl)-N-{[3-(4-pyridinyl)-1H-1,2,4-triazol-5-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 7.7640853
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.44361824
• LogD (pH = 7.4): 0.29734886
• Log P: 0.44819868
• 摩尔折射率: 110.6549 cm^3
• 极化性: 36.641846 Å^3
• 极化表面积: 116.23 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: 0.24
• LOG S: -3.35
• 极化表面积: 118.45 Å^2
• 可自由旋转的化学键: 5