1-[6-(3-fluoro-4-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 669885
• 分子式: C19H21FN4O2S
• 平均质量: 388.4590432
• 单一同位素质量: 388.13692515
• SMILES: n12c(C(=O)N3CC(CC3)N(C)C)csc1nc(c2)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)c1cn2c(n1)scc2C(=O)N1CCC(C1)N(C)C
• InChI: InChI=1S/C19H21FN4O2S/c1-22(2)13-6-7-23(9-13)18(25)16-11-27-19-21-15(10-24(16)19)12-4-5-17(26-3)14(20)8-12/h4-5,8,10-11,13H,6-7,9H2,1-3H3
• InChIKey: HBKCAMNRPQVGCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(3-fluoro-4-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: 1-[6-(3-fluoro-4-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-N,N-dimethylpyrrolidin-3-amine
• 别名: 1-{[6-(3-fluoro-4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1015708
• LogD (pH = 7.4): 0.57033515
• Log P: 1.996197
• 摩尔折射率: 114.2912 cm^3
• 极化性: 39.809082 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.51
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 2