2-amino-4-ethyl-6-(2-fluorophenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 834757
• 分子式: C17H17FN4
• 平均质量: 296.3420832
• 单一同位素质量: 296.14372478
• SMILES: c1(c(nc2c(c1CC)CN(c1c(F)cccc1)CC2)N)C#N
• Canonical SMILES: CCc1c2CN(CCc2nc(c1C#N)N)c1ccccc1F
• InChI: InChI=1S/C17H17FN4/c1-2-11-12(9-19)17(20)21-15-7-8-22(10-13(11)15)16-6-4-3-5-14(16)18/h3-6H,2,7-8,10H2,1H3,(H2,20,21)
• InChIKey: PVHKVXGOTYVCQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.866398
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3585546
• LogD (pH = 7.4): 3.3798437
• Log P: 3.380122
• 摩尔折射率: 86.2682 cm^3
• 极化性: 31.116142 Å^3
• 极化表面积: 65.94 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: 2
• 质子供体: 1
• Log P: 4.29
• LOG S: -5.29
• 极化表面积: 65.94 Å^2
• 可自由旋转的化学键: 2