N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 594307
• 分子式: C19H19N5OS
• 平均质量: 365.45206
• 单一同位素质量: 365.13103125
• SMILES: n12c(nc(c2)c2ccccc2)scc1C(=O)NCCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCNC(=O)c1csc2n1cc(n2)c1ccccc1
• InChI: InChI=1S/C19H19N5OS/c1-2-17-20-8-10-23(17)11-9-21-18(25)16-13-26-19-22-15(12-24(16)19)14-6-4-3-5-7-14/h3-8,10,12-13H,2,9,11H2,1H3,(H,21,25)
• InChIKey: KKKZZYFSONMRKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-[2-(2-ethylimidazol-1-yl)ethyl]-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.994278
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5565575
• LogD (pH = 7.4): 2.3562272
• Log P: 2.5511713
• 摩尔折射率: 113.1373 cm^3
• 极化性: 39.45786 Å^3
• 极化表面积: 64.22 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: 3
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.62
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 6