N-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 439991
• 分子式: C13H14N4OS3
• 平均质量: 338.47146
• 单一同位素质量: 338.03297409
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCCc1nc(sc1)CSC
• Canonical SMILES: CSCc1nc(cs1)CCNC(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C13H14N4OS3/c1-19-8-11-15-9(7-21-11)2-3-14-12(18)10-6-17-4-5-20-13(17)16-10/h4-7H,2-3,8H2,1H3,(H,14,18)
• InChIKey: WVVKRHGNPDYJMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-(2-{2-[(methylthio)methyl]-1,3-thiazol-4-yl}ethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.255272
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6916755
• LogD (pH = 7.4): 1.6918056
• Log P: 1.6918073
• 摩尔折射率: 98.0346 cm^3
• 极化性: 32.7023 Å^3
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.13
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 6