2-({2-ethyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl}methyl)-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 335065
• 分子式: C17H14N4O2S
• 平均质量: 338.38366
• 单一同位素质量: 338.08374671
• SMILES: n12c(sc(n2)CC)nc(cc1=O)Cn1c(=O)c2c(cc1)cccc2
• Canonical SMILES: CCc1sc2n(n1)c(=O)cc(n2)Cn1ccc2c(c1=O)cccc2
• InChI: InChI=1S/C17H14N4O2S/c1-2-14-19-21-15(22)9-12(18-17(21)24-14)10-20-8-7-11-5-3-4-6-13(11)16(20)23/h3-9H,2,10H2,1H3
• InChIKey: GEBLUBQYQCKFQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-ethyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl}methyl)-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 2-({2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl}methyl)isoquinolin-1-one
• 别名: 2-[(2-ethyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]isoquinolin-1(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.694117
• LogD (pH = 7.4): 2.694117
• Log P: 2.694117
• 摩尔折射率: 94.6038 cm^3
• 极化性: 34.7643 Å^3
• 极化表面积: 65.34 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: 1.47
• LOG S: -2.92
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 3