6-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}imidazo[2,1-b][1,3]thiazole-5-carboxamide

• ChemBase编号: 520229
• 分子式: C13H15N5OS3
• 平均质量: 353.4861
• 单一同位素质量: 353.04387313
• SMILES: c1(n2c(nc1C)scc2)C(=O)NCCCSc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1c(C)nc2n1ccs2
• InChI: InChI=1S/C13H15N5OS3/c1-8-10(18-5-7-20-12(18)15-8)11(19)14-4-3-6-21-13-17-16-9(2)22-13/h5,7H,3-4,6H2,1-2H3,(H,14,19)
• InChIKey: DDUFQQYQOYSODM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}imidazo[2,1-b][1,3]thiazole-5-carboxamide
• IUPAC传统名: 6-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}imidazo[2,1-b][1,3]thiazole-5-carboxamide
• 别名: 6-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}imidazo[2,1-b][1,3]thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.778982
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.88654757
• LogD (pH = 7.4): 0.887408
• Log P: 0.887419
• 摩尔折射率: 102.9642 cm^3
• 极化性: 33.58238 Å^3
• 极化表面积: 72.18 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: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.21
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 6