N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

• ChemBase编号: 466328
• 分子式: C19H16N4O3S
• 平均质量: 380.42034
• 单一同位素质量: 380.09431139
• SMILES: n12c(=O)c(cnc1scc2)C(=O)NCCOc1c2nc(ccc2ccc1)C
• Canonical SMILES: Cc1ccc2c(n1)c(OCCNC(=O)c1cnc3n(c1=O)ccs3)ccc2
• InChI: InChI=1S/C19H16N4O3S/c1-12-5-6-13-3-2-4-15(16(13)22-12)26-9-7-20-17(24)14-11-21-19-23(18(14)25)8-10-27-19/h2-6,8,10-11H,7,9H2,1H3,(H,20,24)
• InChIKey: HRGRJSVDBJORFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• 别名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.9157715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8203628
• LogD (pH = 7.4): 1.8242153
• Log P: 1.8242648
• 摩尔折射率: 101.6735 cm^3
• 极化性: 40.255825 Å^3
• 极化表面积: 83.89 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: 5
• 质子供体: 1
• Log P: -0.32
• LOG S: -3.01
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5