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

• ChemBase编号: 425060
• 分子式: C12H12N4OS3
• 平均质量: 324.44488
• 单一同位素质量: 324.01732402
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCc1nc(sc1)CSC
• Canonical SMILES: CSCc1nc(cs1)CNC(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C12H12N4OS3/c1-18-7-10-14-8(6-20-10)4-13-11(17)9-5-16-2-3-19-12(16)15-9/h2-3,5-6H,4,7H2,1H3,(H,13,17)
• InChIKey: XPMHEZDPTKJFDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 93.3352 cm^3
• 极化性: 30.874758 Å^3
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.025105
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4547125
• LogD (pH = 7.4): 1.4547935
• Log P: 1.4547945

Provided by Chembridge

• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.08