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

• ChemBase编号: 735874
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NCc1n(c(nc1)SC)C
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C16H17N5O2S/c1-20-11(8-18-16(20)24-2)7-17-14(22)9-21-10-19-13-6-4-3-5-12(13)15(21)23/h3-6,8,10H,7,9H2,1-2H3,(H,17,22)
• InChIKey: NLFQOUODLJKVRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.2799015
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8093798
• LogD (pH = 7.4): 0.9039059
• Log P: 0.905282
• 摩尔折射率: 95.1734 cm^3
• 极化性: 34.82412 Å^3
• 极化表面积: 79.59 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: 4
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.28
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 5