[amino(pyrazin-2-yl)methylidene]amino 2-chloropyridine-4-carboxylate

• ChemBase编号: 86727
• 分子式: C11H8ClN5O2
• 平均质量: 277.66652
• 单一同位素质量: 277.0366522
• SMILES: N(=C(\c1cnccn1)/N)/OC(=O)c1ccnc(c1)Cl
• Canonical SMILES: Clc1nccc(c1)C(=O)O/N=C(/c1cnccn1)\N
• InChI: InChI=1S/C11H8ClN5O2/c12-9-5-7(1-2-16-9)11(18)19-17-10(13)8-6-14-3-4-15-8/h1-6H,(H2,13,17)
• InChIKey: CGCMQUAQAJLTLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [amino(pyrazin-2-yl)methylidene]amino 2-chloropyridine-4-carboxylate
• IUPAC传统名: [amino(pyrazin-2-yl)methylidene]amino 2-chloropyridine-4-carboxylate
• 别名: O2-[(2-chloro-4-pyridyl)carbonyl]pyrazine-2-carbohydroximamide

登记号

• MDL号: MFCD00833038
• PubChem SID: 162073843
• PubChem CID: 9583151

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.64465344
• LogD (pH = 7.4): 0.64465487
• Log P: 0.64465487
• 摩尔折射率: 67.9256 cm^3
• 极化性: 25.565271 Å^3
• 极化表面积: 103.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true