ethyl 2-carbamimidamido-4-methyl-1,3-thiazole-5-carboxylate

• ChemBase编号: 122761
• 分子式: C8H12N4O2S
• 平均质量: 228.27148
• 单一同位素质量: 228.06809664
• SMILES: c1(sc(nc1C)NC(=N)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1C)NC(=N)N
• InChI: InChI=1S/C8H12N4O2S/c1-3-14-6(13)5-4(2)11-8(15-5)12-7(9)10/h3H2,1-2H3,(H4,9,10,11,12)
• InChIKey: HYYMOZMJVDQRAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-carbamimidamido-4-methyl-1,3-thiazole-5-carboxylate
• IUPAC传统名: ethyl 2-carbamimidamido-4-methyl-1,3-thiazole-5-carboxylate
• 别名: ethyl 2-guanidino-4-methylthiazole-5-carboxylate

登记号

• PubChem SID: 162217114
• PubChem CID: 16641405

理论计算性质

• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.7173488
• LogD (pH = 7.4): 0.70316267
• Log P: 0.91437614
• 摩尔折射率: 68.023 cm^3
• 极化性: 21.128315 Å^3
• 极化表面积: 101.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true