(2S)-4-methyl-2-({6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-3-yl}formamido)pentanamide

• ChemBase编号: 573277
• 分子式: C19H19F3N4O2S
• 平均质量: 424.4399696
• 单一同位素质量: 424.11808153
• SMILES: n12c(C(=O)N[C@H](C(=O)N)CC(C)C)csc1nc(c2)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CC(C[C@@H](C(=O)N)NC(=O)c1csc2n1cc(n2)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C19H19F3N4O2S/c1-10(2)6-13(16(23)27)24-17(28)15-9-29-18-25-14(8-26(15)18)11-4-3-5-12(7-11)19(20,21)22/h3-5,7-10,13H,6H2,1-2H3,(H2,23,27)(H,24,28)/t13-/m0/s1
• InChIKey: QHNIFHZMTLEFPE-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-methyl-2-({6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-3-yl}formamido)pentanamide
• IUPAC传统名: (2S)-4-methyl-2-({6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-3-yl}formamido)pentanamide
• 别名: N-[(1S)-1-(aminocarbonyl)-3-methylbutyl]-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.93016
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1908002
• LogD (pH = 7.4): 3.192387
• Log P: 3.1924074
• 摩尔折射率: 114.1772 cm^3
• 极化性: 39.138744 Å^3
• 极化表面积: 89.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.16
• LOG S: -5.59
• 极化表面积: 89.49 Å^2
• 可自由旋转的化学键: 5