N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 412994
• 分子式: C19H17N5O2S2
• 平均质量: 411.50058
• 单一同位素质量: 411.08236681
• SMILES: n12c(nc(c2)c2cc(OC)ccc2)scc1C(=O)NCc1nc2n(c1)CCS2
• Canonical SMILES: COc1cccc(c1)c1cn2c(n1)scc2C(=O)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C19H17N5O2S2/c1-26-14-4-2-3-12(7-14)15-10-24-16(11-28-19(24)22-15)17(25)20-8-13-9-23-5-6-27-18(23)21-13/h2-4,7,9-11H,5-6,8H2,1H3,(H,20,25)
• InChIKey: HPHJRLKMPGMKOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.828454
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4117522
• LogD (pH = 7.4): 2.4548035
• Log P: 2.4553804
• 摩尔折射率: 121.0007 cm^3
• 极化性: 42.484318 Å^3
• 极化表面积: 73.45 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: 6
• 质子供体: 1
• Log P: 3.08
• LOG S: -6.19
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 4