N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

• ChemBase编号: 589234
• 分子式: C13H12N4O2S3
• 平均质量: 352.45498
• 单一同位素质量: 352.01223864
• SMILES: n12c(=O)c(cnc1scc2)C(=O)NCc1nc(sc1)CSC
• Canonical SMILES: CSCc1nc(cs1)CNC(=O)c1cnc2n(c1=O)ccs2
• InChI: InChI=1S/C13H12N4O2S3/c1-20-7-10-16-8(6-22-10)4-14-11(18)9-5-15-13-17(12(9)19)2-3-21-13/h2-3,5-6H,4,7H2,1H3,(H,14,18)
• InChIKey: VVNDUJPNOXRIPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• 别名: N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.443388
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0925176
• LogD (pH = 7.4): 1.0925634
• Log P: 1.0925674
• 摩尔折射率: 88.8282 cm^3
• 极化性: 33.96464 Å^3
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.92
• LOG S: -2.29
• 极化表面积: 76.36 Å^2
• 可自由旋转的化学键: 5