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

• ChemBase编号: 474734
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c12c(c3nc([nH]c3)CCCC)c(c(nc1CCN(C2)C(=O)OCC)N)C#N
• Canonical SMILES: CCCCc1[nH]cc(n1)c1c2CN(CCc2nc(c1C#N)N)C(=O)OCC
• InChI: InChI=1S/C19H24N6O2/c1-3-5-6-16-22-10-15(23-16)17-12(9-20)18(21)24-14-7-8-25(11-13(14)17)19(26)27-4-2/h10H,3-8,11H2,1-2H3,(H2,21,24)(H,22,23)
• InChIKey: KMWWBBBTZALDTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.400314
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4567281
• LogD (pH = 7.4): 2.1892743
• Log P: 2.2186468
• 摩尔折射率: 102.5431 cm^3
• 极化性: 39.680954 Å^3
• 极化表面积: 120.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.8
• LOG S: -4.54
• 极化表面积: 120.92 Å^2
• 可自由旋转的化学键: 6