N-{2-oxo-4-[2-(propylsulfanyl)pyrimidin-5-yl]-1,2,3,4-tetrahydroquinolin-7-yl}acetamide

• ChemBase编号: 518576
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c12NC(=O)CC(c1ccc(c2)NC(=O)C)c1cnc(nc1)SCCC
• Canonical SMILES: CCCSc1ncc(cn1)C1CC(=O)Nc2c1ccc(c2)NC(=O)C
• InChI: InChI=1S/C18H20N4O2S/c1-3-6-25-18-19-9-12(10-20-18)15-8-17(24)22-16-7-13(21-11(2)23)4-5-14(15)16/h4-5,7,9-10,15H,3,6,8H2,1-2H3,(H,21,23)(H,22,24)
• InChIKey: OACQNIITUUCCPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-oxo-4-[2-(propylsulfanyl)pyrimidin-5-yl]-1,2,3,4-tetrahydroquinolin-7-yl}acetamide
• IUPAC传统名: N-{2-oxo-4-[2-(propylsulfanyl)pyrimidin-5-yl]-3,4-dihydro-1H-quinolin-7-yl}acetamide
• 别名: N-{2-oxo-4-[2-(propylthio)pyrimidin-5-yl]-1,2,3,4-tetrahydroquinolin-7-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.409629
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3341517
• LogD (pH = 7.4): 2.3341966
• Log P: 2.3341975
• 摩尔折射率: 102.3835 cm^3
• 极化性: 37.60862 Å^3
• 极化表面积: 83.98 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: 2
• Log P: 1.68
• LOG S: -3.23
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 5