methyl 3-amino-6-chloro-5-[(prop-2-yn-1-yl)amino]pyrazine-2-carboxylate

• ChemBase编号: 86053
• 分子式: C9H9ClN4O2
• 平均质量: 240.64636
• 单一同位素质量: 240.04140323
• SMILES: n1c(c(nc(c1Cl)NCC#C)N)C(=O)OC
• Canonical SMILES: C#CCNc1nc(N)c(nc1Cl)C(=O)OC
• InChI: InChI=1S/C9H9ClN4O2/c1-3-4-12-8-6(10)13-5(7(11)14-8)9(15)16-2/h1H,4H2,2H3,(H3,11,12,14)
• InChIKey: URPDFRRWOZWYHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-amino-6-chloro-5-[(prop-2-yn-1-yl)amino]pyrazine-2-carboxylate
• IUPAC传统名: methyl 3-amino-6-chloro-5-(prop-2-yn-1-ylamino)pyrazine-2-carboxylate
• 别名: methyl 3-amino-6-chloro-5-(prop-2-ynylamino)pyrazine-2-carboxylate

登记号

• MDL号: MFCD01567080
• PubChem SID: 162073169
• PubChem CID: 2797304

理论计算性质

• 极化性: 21.768658 Å^3
• 极化表面积: 90.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.409913
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2622824
• LogD (pH = 7.4): 1.2622998
• Log P: 1.2623004
• 摩尔折射率: 62.365 cm^3