N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

• ChemBase编号: 818327
• 分子式: C15H11N5O2S2
• 平均质量: 357.41014
• 单一同位素质量: 357.03541662
• SMILES: c1(c(=O)n2c(nc1)scc2)C(=O)N(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: CN(C(=O)c1cnc2n(c1=O)ccs2)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C15H11N5O2S2/c1-19(8-9-2-3-11-12(6-9)18-24-17-11)13(21)10-7-16-15-20(14(10)22)4-5-23-15/h2-7H,8H2,1H3
• InChIKey: CTYLARPKZSYYKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9829683
• LogD (pH = 7.4): 1.9829686
• Log P: 1.9829686
• 摩尔折射率: 92.6002 cm^3
• 极化性: 35.692783 Å^3
• 极化表面积: 78.76 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: 5
• 质子供体: 0
• Log P: -0.72
• LOG S: -2.5
• 极化表面积: 80.46 Å^2
• 可自由旋转的化学键: 3