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

• ChemBase编号: 598639
• 分子式: C20H16F3N5OS
• 平均质量: 431.4341496
• 单一同位素质量: 431.10276582
• SMILES: n12c(C(=O)NC(Cc3nccnc3)C)csc1nc(c2)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CC(NC(=O)c1csc2n1cc(n2)c1cccc(c1)C(F)(F)F)Cc1cnccn1
• InChI: InChI=1S/C20H16F3N5OS/c1-12(7-15-9-24-5-6-25-15)26-18(29)17-11-30-19-27-16(10-28(17)19)13-3-2-4-14(8-13)20(21,22)23/h2-6,8-12H,7H2,1H3,(H,26,29)
• InChIKey: WKPCBACININPRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.124152
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7210553
• LogD (pH = 7.4): 2.7226598
• Log P: 2.7226803
• 摩尔折射率: 116.9977 cm^3
• 极化性: 40.159153 Å^3
• 极化表面积: 72.18 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: 5
• 质子供体: 1
• Log P: 3.46
• LOG S: -6.64
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 5