1-{[3-methyl-1-(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 752589
• 分子式: C18H16N6O3
• 平均质量: 364.35804
• 单一同位素质量: 364.1283884
• SMILES: n1(c2cc(=O)n(c3c2cccc3)C)c(nc(n1)C)Cn1c(=O)[nH]c(=O)cc1
• Canonical SMILES: Cc1nn(c(n1)Cn1ccc(=O)[nH]c1=O)c1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C18H16N6O3/c1-11-19-15(10-23-8-7-16(25)20-18(23)27)24(21-11)14-9-17(26)22(2)13-6-4-3-5-12(13)14/h3-9H,10H2,1-2H3,(H,20,25,27)
• InChIKey: BLBBXMTYILXMQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-methyl-1-(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{[5-methyl-2-(1-methyl-2-oxoquinolin-4-yl)-1,2,4-triazol-3-yl]methyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{[3-methyl-1-(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.749189
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.32427886
• LogD (pH = 7.4): 0.32238272
• Log P: 0.32430524
• 摩尔折射率: 109.5336 cm^3
• 极化性: 35.98976 Å^3
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.37
• 极化表面积: 107.57 Å^2
• 可自由旋转的化学键: 3