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

• ChemBase编号: 785572
• 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)c1cc(OC)ccc1)N)C#N)c1cocc1
• Canonical SMILES: COc1cccc(c1)N1CCc2c(C1)c(c1cocc1)c(c(n2)N)C#N
• InChI: InChI=1S/C20H18N4O2/c1-25-15-4-2-3-14(9-15)24-7-5-18-17(11-24)19(13-6-8-26-12-13)16(10-21)20(22)23-18/h2-4,6,8-9,12H,5,7,11H2,1H3,(H2,22,23)
• InChIKey: ONYDULKMNSONEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.44173
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9067233
• LogD (pH = 7.4): 2.909198
• Log P: 2.9092298
• 摩尔折射率: 100.5224 cm^3
• 极化性: 38.1897 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: 3.4
• LOG S: -4.89
• 极化表面积: 88.31 Å^2
• 可自由旋转的化学键: 3