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

• ChemBase编号: 843503
• 分子式: C18H20N4
• 平均质量: 292.3782
• 单一同位素质量: 292.16879666
• SMILES: c1(c(nc2c(c1CC)CN(c1cc(ccc1)C)CC2)N)C#N
• Canonical SMILES: CCc1c2CN(CCc2nc(c1C#N)N)c1cccc(c1)C
• InChI: InChI=1S/C18H20N4/c1-3-14-15(10-19)18(20)21-17-7-8-22(11-16(14)17)13-6-4-5-12(2)9-13/h4-6,9H,3,7-8,11H2,1-2H3,(H2,20,21)
• InChIKey: YARPLMFVDHQIKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.866404
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7281795
• LogD (pH = 7.4): 3.7505486
• Log P: 3.7508416
• 摩尔折射率: 91.093 cm^3
• 极化性: 33.227505 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: 4.39
• LOG S: -5.35
• 极化表面积: 65.94 Å^2
• 可自由旋转的化学键: 2