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

• ChemBase编号: 575765
• 分子式: C18H19FN4OS
• 平均质量: 358.4330632
• 单一同位素质量: 358.12636047
• SMILES: c1(n2c(nc(c2)c2cc(F)ccc2)sc1)C(=O)N(C1CN(CC1)C)C
• Canonical SMILES: CN1CCC(C1)N(C(=O)c1csc2n1cc(n2)c1cccc(c1)F)C
• InChI: InChI=1S/C18H19FN4OS/c1-21-7-6-14(9-21)22(2)17(24)16-11-25-18-20-15(10-23(16)18)12-4-3-5-13(19)8-12/h3-5,8,10-11,14H,6-7,9H2,1-2H3
• InChIKey: ZUGRRWTVPYKOMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-fluorophenyl)-N-methyl-N-(1-methylpyrrolidin-3-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(3-fluorophenyl)-N-methyl-N-(1-methylpyrrolidin-3-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(3-fluorophenyl)-N-methyl-N-(1-methyl-3-pyrrolidinyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.32232073
• LogD (pH = 7.4): 1.4441094
• Log P: 2.1538682
• 摩尔折射率: 107.828 cm^3
• 极化性: 37.27588 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.57
• LOG S: -3.48
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3