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

• ChemBase编号: 462454
• 分子式: C11H13N5O2S
• 平均质量: 279.31822
• 单一同位素质量: 279.07899568
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCCN1C(=O)NCC1
• Canonical SMILES: C(NC(=O)c1cn2c(n1)scc2)CN1CCNC1=O
• InChI: InChI=1S/C11H13N5O2S/c17-9(8-7-16-5-6-19-11(16)14-8)12-1-3-15-4-2-13-10(15)18/h5-7H,1-4H2,(H,12,17)(H,13,18)
• InChIKey: MQRNTZOMTDBKCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-oxoimidazolidin-1-yl)ethyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-[2-(2-oxoimidazolidin-1-yl)ethyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-[2-(2-oxo-1-imidazolidinyl)ethyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.245689
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7824703
• LogD (pH = 7.4): -0.78243905
• Log P: -0.7824381
• 摩尔折射率: 81.0102 cm^3
• 极化性: 25.803621 Å^3
• 极化表面积: 78.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.1
• 极化表面积: 78.74 Å^2
• 可自由旋转的化学键: 4