methyl 3-amino-6-chloro-5-(morpholin-4-yl)pyrazine-2-carboxylate

• ChemBase编号: 86049
• 分子式: C10H13ClN4O3
• 平均质量: 272.68822
• 单一同位素质量: 272.06761798
• SMILES: n1c(c(nc(c1N)C(=O)OC)Cl)N1CCOCC1
• Canonical SMILES: COC(=O)c1nc(Cl)c(nc1N)N1CCOCC1
• InChI: InChI=1S/C10H13ClN4O3/c1-17-10(16)6-8(12)14-9(7(11)13-6)15-2-4-18-5-3-15/h2-5H2,1H3,(H2,12,14)
• InChIKey: YSYBXBIPPIEVRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-amino-6-chloro-5-(morpholin-4-yl)pyrazine-2-carboxylate
• IUPAC传统名: methyl 3-amino-6-chloro-5-(morpholin-4-yl)pyrazine-2-carboxylate
• 别名: methyl 3-amino-6-chloro-5-morpholinopyrazine-2-carboxylate

登记号

• MDL号: MFCD02090160
• PubChem SID: 162073165
• PubChem CID: 2797296

理论计算性质

• Acid pKa: 16.768396
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4509686
• LogD (pH = 7.4): 1.4509825
• Log P: 1.4509826
• 摩尔折射率: 68.0941 cm^3
• 极化性: 24.71307 Å^3
• 极化表面积: 90.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true