2-amino-4-(3-ethyl-1,2-oxazol-5-yl)-6-(pyridine-3-carbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 708817
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: c12c(c3onc(c3)CC)c(c(nc1CCN(C(=O)c1cnccc1)C2)N)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1onc(c1)CC)CN(CC2)C(=O)c1cccnc1
• InChI: InChI=1S/C20H18N6O2/c1-2-13-8-17(28-25-13)18-14(9-21)19(22)24-16-5-7-26(11-15(16)18)20(27)12-4-3-6-23-10-12/h3-4,6,8,10H,2,5,7,11H2,1H3,(H2,22,24)
• InChIKey: VBAOJOIVDKQZEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(3-ethyl-1,2-oxazol-5-yl)-6-(pyridine-3-carbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(3-ethyl-1,2-oxazol-5-yl)-6-(pyridine-3-carbonyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-4-(3-ethyl-5-isoxazolyl)-6-(3-pyridinylcarbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 18.861343
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0104423
• LogD (pH = 7.4): 1.0153215
• Log P: 1.0153841
• 摩尔折射率: 104.37 cm^3
• 极化性: 39.280693 Å^3
• 极化表面积: 121.93 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: 6
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.85
• 极化表面积: 121.93 Å^2
• 可自由旋转的化学键: 3