2-amino-4-(4,5-dimethylfuran-2-yl)-6-(pyrazine-2-carbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 668722
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: c12c(c3oc(c(c3)C)C)c(c(nc1CCN(C(=O)c1nccnc1)C2)N)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1oc(c(c1)C)C)CN(CC2)C(=O)c1nccnc1
• InChI: InChI=1S/C20H18N6O2/c1-11-7-17(28-12(11)2)18-13(8-21)19(22)25-15-3-6-26(10-14(15)18)20(27)16-9-23-4-5-24-16/h4-5,7,9H,3,6,10H2,1-2H3,(H2,22,25)
• InChIKey: ZNFOUADBZRMKNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.954647
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8402764
• LogD (pH = 7.4): 0.84033805
• Log P: 0.8403388
• 摩尔折射率: 103.885 cm^3
• 极化性: 39.195435 Å^3
• 极化表面积: 121.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.56
• 极化表面积: 121.93 Å^2
• 可自由旋转的化学键: 2