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

• ChemBase编号: 424518
• 分子式: C14H13N3O3S
• 平均质量: 303.33632
• 单一同位素质量: 303.06776229
• SMILES: n12c(nc(cc1=O)Cn1c(=O)c(ccc1)OC)sc(c2)C
• Canonical SMILES: COc1cccn(c1=O)Cc1cc(=O)n2c(n1)sc(c2)C
• InChI: InChI=1S/C14H13N3O3S/c1-9-7-17-12(18)6-10(15-14(17)21-9)8-16-5-3-4-11(20-2)13(16)19/h3-7H,8H2,1-2H3
• InChIKey: HVZORJMKRRRYFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.94627225
• LogD (pH = 7.4): 0.94627225
• Log P: 0.94627225
• 摩尔折射率: 84.3031 cm^3
• 极化性: 30.334455 Å^3
• 极化表面积: 62.21 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: 4
• 质子供体: 0
• Log P: -0.46
• LOG S: -2.33
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 3