N-(1-carbamoylcyclopentyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 690787
• 分子式: C12H14N4O2S
• 平均质量: 278.33016
• 单一同位素质量: 278.08374671
• SMILES: c1(nc2n(c1)ccs2)C(=O)NC1(C(=O)N)CCCC1
• Canonical SMILES: O=C(c1nc2n(c1)ccs2)NC1(CCCC1)C(=O)N
• InChI: InChI=1S/C12H14N4O2S/c13-10(18)12(3-1-2-4-12)15-9(17)8-7-16-5-6-19-11(16)14-8/h5-7H,1-4H2,(H2,13,18)(H,15,17)
• InChIKey: LMNLQUKCVASJOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-carbamoylcyclopentyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-(1-carbamoylcyclopentyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-[1-(aminocarbonyl)cyclopentyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.351205
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5072749
• LogD (pH = 7.4): 0.5073067
• Log P: 0.5073071
• 摩尔折射率: 81.4753 cm^3
• 极化性: 26.46014 Å^3
• 极化表面积: 89.49 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: 3
• 质子供体: 2
• Log P: 1.0
• LOG S: -2.08
• 极化表面积: 89.49 Å^2
• 可自由旋转的化学键: 3