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

• ChemBase编号: 488015
• 分子式: C19H16N6O2S2
• 平均质量: 424.49934
• 单一同位素质量: 424.07761578
• SMILES: n12c(nc(c2)c2c(OC)cccc2)scc1C(=O)NCc1nc2n(nc(s2)C)c1
• Canonical SMILES: COc1ccccc1c1cn2c(n1)scc2C(=O)NCc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C19H16N6O2S2/c1-11-23-25-8-12(21-19(25)29-11)7-20-17(26)15-10-28-18-22-14(9-24(15)18)13-5-3-4-6-16(13)27-2/h3-6,8-10H,7H2,1-2H3,(H,20,26)
• InChIKey: BENGDYLSLNBGCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.767807
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3984175
• LogD (pH = 7.4): 2.4013958
• Log P: 2.4014337
• 摩尔折射率: 142.6746 cm^3
• 极化性: 42.29871 Å^3
• 极化表面积: 85.82 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: 7
• 质子供体: 1
• Log P: 3.13
• LOG S: -6.29
• 极化表面积: 85.82 Å^2
• 可自由旋转的化学键: 4