6-({2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)-5,6-dihydro-1,6-naphthyridin-5-one

• ChemBase编号: 738677
• 分子式: C16H12N4O2S
• 平均质量: 324.35708
• 单一同位素质量: 324.06809664
• SMILES: n12c(nc(cc1=O)Cn1c(=O)c3c(cc1)nccc3)sc(c2)C
• Canonical SMILES: Cc1cn2c(s1)nc(cc2=O)Cn1ccc2c(c1=O)cccn2
• InChI: InChI=1S/C16H12N4O2S/c1-10-8-20-14(21)7-11(18-16(20)23-10)9-19-6-4-13-12(15(19)22)3-2-5-17-13/h2-8H,9H2,1H3
• InChIKey: HJCVWXVIAUPXJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)-5,6-dihydro-1,6-naphthyridin-5-one
• IUPAC传统名: 6-({2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)-1,6-naphthyridin-5-one
• 别名: 6-[(2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-1,6-naphthyridin-5(6H)-one

理论计算性质

JChem

• LogD (pH = 7.4): 1.4035882
• Log P: 1.4036257
• 摩尔折射率: 90.371 cm^3
• 极化性: 32.895184 Å^3
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4006528

Provided by Chembridge

• Log P: 0.2
• LOG S: -3.05
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 0