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

• ChemBase编号: 441655
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c12c(c(c(nc1CCN(C2)C(=O)OCC)N)C#N)c1cc2c([nH]cc2)cc1
• Canonical SMILES: CCOC(=O)N1CCc2c(C1)c(c1ccc3c(c1)cc[nH]3)c(c(n2)N)C#N
• InChI: InChI=1S/C20H19N5O2/c1-2-27-20(26)25-8-6-17-15(11-25)18(14(10-21)19(22)24-17)13-3-4-16-12(9-13)5-7-23-16/h3-5,7,9,23H,2,6,8,11H2,1H3,(H2,22,24)
• InChIKey: YDKYPVKNPXXWHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.199524
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3364482
• LogD (pH = 7.4): 2.33728
• Log P: 2.3372905
• 摩尔折射率: 102.7772 cm^3
• 极化性: 40.780704 Å^3
• 极化表面积: 108.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.78
• LOG S: -4.47
• 极化表面积: 108.03 Å^2
• 可自由旋转的化学键: 3