2-amino-4-(furan-3-yl)-6-(2-methoxyphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 725231
• 分子式: C20H18N4O2
• 平均质量: 346.38252
• 单一同位素质量: 346.14297584
• SMILES: c12c(c(c(nc1CCN(C2)c1c(OC)cccc1)N)C#N)c1cocc1
• Canonical SMILES: COc1ccccc1N1CCc2c(C1)c(c1ccoc1)c(c(n2)N)C#N
• InChI: InChI=1S/C20H18N4O2/c1-25-18-5-3-2-4-17(18)24-8-6-16-15(11-24)19(13-7-9-26-12-13)14(10-21)20(22)23-16/h2-5,7,9,12H,6,8,11H2,1H3,(H2,22,23)
• InChIKey: NLWBPYBTQNMPEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(furan-3-yl)-6-(2-methoxyphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(furan-3-yl)-6-(2-methoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-4-(3-furyl)-6-(2-methoxyphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.441727
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9067976
• LogD (pH = 7.4): 2.909199
• Log P: 2.9092298
• 摩尔折射率: 100.5224 cm^3
• 极化性: 38.1907 Å^3
• 极化表面积: 88.31 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: 1
• Log P: 3.52
• LOG S: -5.0
• 极化表面积: 88.31 Å^2
• 可自由旋转的化学键: 3