ethyl 2-amino-3-cyano-4-(2-methylphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate

• ChemBase编号: 531139
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c12c(c(c(nc1CCN(C2)C(=O)OCC)N)C#N)c1c(C)cccc1
• Canonical SMILES: CCOC(=O)N1CCc2c(C1)c(c1ccccc1C)c(c(n2)N)C#N
• InChI: InChI=1S/C19H20N4O2/c1-3-25-19(24)23-9-8-16-15(11-23)17(14(10-20)18(21)22-16)13-7-5-4-6-12(13)2/h4-7H,3,8-9,11H2,1-2H3,(H2,21,22)
• InChIKey: DEMPDDYIAXABAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-amino-3-cyano-4-(2-methylphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate
• IUPAC传统名: ethyl 2-amino-3-cyano-4-(2-methylphenyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
• 别名: ethyl 2-amino-3-cyano-4-(2-methylphenyl)-7,8-dihydro-1,6-naphthyridine-6(5H)-carboxylate

理论计算性质

JChem

• Acid pKa: 19.255161
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7509694
• LogD (pH = 7.4): 2.7519376
• Log P: 2.75195
• 摩尔折射率: 96.7319 cm^3
• 极化性: 37.331055 Å^3
• 极化表面积: 92.24 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.75
• 极化表面积: 92.24 Å^2
• 可自由旋转的化学键: 3