6-(4-fluorophenyl)-N-[1-(pyrazin-2-yl)propan-2-yl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 841882
• 分子式: C19H16FN5OS
• 平均质量: 381.4266432
• 单一同位素质量: 381.10595938
• SMILES: n12c(C(=O)NC(Cc3nccnc3)C)csc1nc(c2)c1ccc(cc1)F
• Canonical SMILES: CC(NC(=O)c1csc2n1cc(n2)c1ccc(cc1)F)Cc1cnccn1
• InChI: InChI=1S/C19H16FN5OS/c1-12(8-15-9-21-6-7-22-15)23-18(26)17-11-27-19-24-16(10-25(17)19)13-2-4-14(20)5-3-13/h2-7,9-12H,8H2,1H3,(H,23,26)
• InChIKey: LDKNESBGYWUFHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-fluorophenyl)-N-[1-(pyrazin-2-yl)propan-2-yl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(4-fluorophenyl)-N-[1-(pyrazin-2-yl)propan-2-yl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(4-fluorophenyl)-N-[1-methyl-2-(2-pyrazinyl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.129079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9858897
• LogD (pH = 7.4): 1.9875131
• Log P: 1.9875338
• 摩尔折射率: 111.2404 cm^3
• 极化性: 38.763496 Å^3
• 极化表面积: 72.18 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: 5
• 质子供体: 1
• Log P: 2.72
• LOG S: -5.54
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 5