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

• ChemBase编号: 426797
• 分子式: C18H17N5OS2
• 平均质量: 383.49048
• 单一同位素质量: 383.08745219
• SMILES: n12c(nc(c2)c2ccccc2)scc1C(=O)NCc1nc(sc1)N(C)C
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1ccccc1)NCc1csc(n1)N(C)C
• InChI: InChI=1S/C18H17N5OS2/c1-22(2)17-20-13(10-25-17)8-19-16(24)15-11-26-18-21-14(9-23(15)18)12-6-4-3-5-7-12/h3-7,9-11H,8H2,1-2H3,(H,19,24)
• InChIKey: CETUCNSOIMGYJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.809209
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.075645
• LogD (pH = 7.4): 3.0776498
• Log P: 3.0776756
• 摩尔折射率: 115.3299 cm^3
• 极化性: 39.797276 Å^3
• 极化表面积: 62.53 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: 3
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.69
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5