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

• ChemBase编号: 751405
• 分子式: C18H15N3O4S
• 平均质量: 369.3944
• 单一同位素质量: 369.07832698
• SMILES: n12c(nc(cc1=O)Cn1c(=O)c3c(cc1)c(c(cc3)OC)OC)scc2
• Canonical SMILES: COc1c(OC)ccc2c1ccn(c2=O)Cc1cc(=O)n2c(n1)scc2
• InChI: InChI=1S/C18H15N3O4S/c1-24-14-4-3-13-12(16(14)25-2)5-6-20(17(13)23)10-11-9-15(22)21-7-8-26-18(21)19-11/h3-9H,10H2,1-2H3
• InChIKey: CQTJICBGDDGXJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7935169
• LogD (pH = 7.4): 1.7935169
• Log P: 1.7935169
• 摩尔折射率: 100.1757 cm^3
• 极化性: 37.006107 Å^3
• 极化表面积: 71.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.07
• LOG S: -2.81
• 极化表面积: 74.83 Å^2
• 可自由旋转的化学键: 4