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

• ChemBase编号: 379762
• 分子式: C17H18N6O3
• 平均质量: 354.36322
• 单一同位素质量: 354.14403847
• SMILES: c12c(c(c(nc1CCN(C2)C(=O)OCC)N)C#N)c1cnc(nc1)OC
• Canonical SMILES: CCOC(=O)N1CCc2c(C1)c(c1cnc(nc1)OC)c(c(n2)N)C#N
• InChI: InChI=1S/C17H18N6O3/c1-3-26-17(24)23-5-4-13-12(9-23)14(11(6-18)15(19)22-13)10-7-20-16(25-2)21-8-10/h7-8H,3-5,9H2,1-2H3,(H2,19,22)
• InChIKey: UJIUGYGBMRYLIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.159142
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.8358728
• LogD (pH = 7.4): 0.8361298
• Log P: 0.83613306
• 摩尔折射率: 94.7642 cm^3
• 极化性: 36.33906 Å^3
• 极化表面积: 127.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.95
• 极化表面积: 127.25 Å^2
• 可自由旋转的化学键: 4