6-(3-fluoro-4-methoxyphenyl)-N-(pyrrolidin-3-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 610913
• 分子式: C18H19FN4O2S
• 平均质量: 374.4324632
• 单一同位素质量: 374.12127509
• SMILES: n12c(nc(c2)c2cc(c(cc2)OC)F)scc1C(=O)NCC1CNCC1
• Canonical SMILES: COc1ccc(cc1F)c1cn2c(n1)scc2C(=O)NCC1CNCC1
• InChI: InChI=1S/C18H19FN4O2S/c1-25-16-3-2-12(6-13(16)19)14-9-23-15(10-26-18(23)22-14)17(24)21-8-11-4-5-20-7-11/h2-3,6,9-11,20H,4-5,7-8H2,1H3,(H,21,24)
• InChIKey: FPUQYRQUPDQZSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-fluoro-4-methoxyphenyl)-N-(pyrrolidin-3-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(3-fluoro-4-methoxyphenyl)-N-(pyrrolidin-3-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(3-fluoro-4-methoxyphenyl)-N-(pyrrolidin-3-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.010996
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7349511
• LogD (pH = 7.4): -1.6188735
• Log P: 1.5070215
• 摩尔折射率: 109.0834 cm^3
• 极化性: 37.974613 Å^3
• 极化表面积: 67.66 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: 4
• 质子供体: 2
• Log P: 2.57
• LOG S: -4.12
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 5