N-[1-(dimethylamino)butan-2-yl]-6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 783964
• 分子式: C18H21FN4OS
• 平均质量: 360.4489432
• 单一同位素质量: 360.14201053
• SMILES: n12c(C(=O)NC(CN(C)C)CC)csc1nc(c2)c1cc(F)ccc1
• Canonical SMILES: CCC(NC(=O)c1csc2n1cc(n2)c1cccc(c1)F)CN(C)C
• InChI: InChI=1S/C18H21FN4OS/c1-4-14(9-22(2)3)20-17(24)16-11-25-18-21-15(10-23(16)18)12-6-5-7-13(19)8-12/h5-8,10-11,14H,4,9H2,1-3H3,(H,20,24)
• InChIKey: XCHKXRBNFCBBFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethylamino)butan-2-yl]-6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-[1-(dimethylamino)butan-2-yl]-6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-{1-[(dimethylamino)methyl]propyl}-6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.104354
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.10974426
• LogD (pH = 7.4): 1.5955266
• Log P: 2.9210877
• 摩尔折射率: 109.3075 cm^3
• 极化性: 37.99864 Å^3
• 极化表面积: 49.64 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: 3.71
• LOG S: -5.0
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 6