N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 614129
• 分子式: C16H18N4O2S
• 平均质量: 330.40472
• 单一同位素质量: 330.11504684
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCC1CN(Cc2occc2)CC1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)NCC1CCN(C1)Cc1ccco1
• InChI: InChI=1S/C16H18N4O2S/c21-15(14-11-20-5-7-23-16(20)18-14)17-8-12-3-4-19(9-12)10-13-2-1-6-22-13/h1-2,5-7,11-12H,3-4,8-10H2,(H,17,21)
• InChIKey: DUFMJBDFESDUNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-{[1-(2-furylmethyl)pyrrolidin-3-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.256129
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6580242
• LogD (pH = 7.4): 0.1083236
• Log P: 1.1225321
• 摩尔折射率: 99.6883 cm^3
• 极化性: 33.169018 Å^3
• 极化表面积: 62.78 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: 1
• Log P: 2.36
• LOG S: -3.62
• 极化表面积: 62.78 Å^2
• 可自由旋转的化学键: 5