ethyl 2-amino-6-methyl-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carboxylate

• ChemBase编号: 279516
• 分子式: C12H17N3O2
• 平均质量: 235.28228
• 单一同位素质量: 235.1320768
• SMILES: c1(c(nc2c(c1)CN(CC2)C)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2CN(C)CCc2nc1N
• InChI: InChI=1S/C12H17N3O2/c1-3-17-12(16)9-6-8-7-15(2)5-4-10(8)14-11(9)13/h6H,3-5,7H2,1-2H3,(H2,13,14)
• InChIKey: LJFWISFXVYDNAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-amino-6-methyl-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carboxylate
• IUPAC传统名: ethyl 2-amino-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carboxylate
• 别名: ethyl 2-amino-6-methyl-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carboxylate

登记号

• MDL号: MFCD18257056
• PubChem SID: 164335426
• PubChem CID: 54595310

理论计算性质

• Acid pKa: 18.960026
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5514885
• LogD (pH = 7.4): 0.14042039
• Log P: 1.5424986
• 摩尔折射率: 66.9634 cm^3
• 极化性: 24.926676 Å^3
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 146 - 148°C
• 疏水性(logP): 1.669

产品相关信息

• 纯度: 95%