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

• ChemBase编号: 736274
• 分子式: C20H23FN4OS
• 平均质量: 386.4862232
• 单一同位素质量: 386.1576606
• SMILES: n12c(C(=O)N(CC3CN(CC3)C)CC)csc1nc(c2)c1cc(F)ccc1
• Canonical SMILES: CCN(C(=O)c1csc2n1cc(n2)c1cccc(c1)F)CC1CCN(C1)C
• InChI: InChI=1S/C20H23FN4OS/c1-3-24(11-14-7-8-23(2)10-14)19(26)18-13-27-20-22-17(12-25(18)20)15-5-4-6-16(21)9-15/h4-6,9,12-14H,3,7-8,10-11H2,1-2H3
• InChIKey: OIWAAHQBENYMKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-(3-fluorophenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-ethyl-6-(3-fluorophenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-ethyl-6-(3-fluorophenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]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): -0.520463
• LogD (pH = 7.4): 1.1185033
• Log P: 2.6282248
• 摩尔折射率: 117.5602 cm^3
• 极化性: 40.951675 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.3
• LOG S: -4.84
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 5