methyl 3-amino-6-chloro-5-[(propan-2-yl)amino]pyrazine-2-carboxylate

• ChemBase编号: 84163
• 分子式: C9H13ClN4O2
• 平均质量: 244.67812
• 单一同位素质量: 244.07270336
• SMILES: n1c(c(nc(c1Cl)NC(C)C)N)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(Cl)c(nc1N)NC(C)C
• InChI: InChI=1S/C9H13ClN4O2/c1-4(2)12-8-6(10)13-5(7(11)14-8)9(15)16-3/h4H,1-3H3,(H3,11,12,14)
• InChIKey: QGQKHPYCZAYLKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-amino-6-chloro-5-[(propan-2-yl)amino]pyrazine-2-carboxylate
• IUPAC传统名: methyl 3-amino-6-chloro-5-(isopropylamino)pyrazine-2-carboxylate
• 别名: methyl 3-amino-6-chloro-5-(isopropylamino)pyrazine-2-carboxylate

登记号

• MDL号: MFCD00101537
• PubChem SID: 162071279
• PubChem CID: 2781563

理论计算性质

• LogD (pH = 7.4): 1.8076
• Log P: 1.8076003
• 摩尔折射率: 63.9522 cm^3
• 极化性: 22.841139 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: 15.679132
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8075783