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

• ChemBase编号: 528547
• 分子式: C21H25N5
• 平均质量: 347.4567
• 单一同位素质量: 347.21099583
• SMILES: c12c(c(c(nc1CCN(C2)c1cc(ccc1)C)N)C#N)C1CNCCC1
• Canonical SMILES: N#Cc1c(N)nc2c(c1C1CCCNC1)CN(CC2)c1cccc(c1)C
• InChI: InChI=1S/C21H25N5/c1-14-4-2-6-16(10-14)26-9-7-19-18(13-26)20(15-5-3-8-24-12-15)17(11-22)21(23)25-19/h2,4,6,10,15,24H,3,5,7-9,12-13H2,1H3,(H2,23,25)
• InChIKey: LAKAPOFUDVWEPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.79131
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.24090025
• LogD (pH = 7.4): 0.599047
• Log P: 2.9758701
• 摩尔折射率: 106.7948 cm^3
• 极化性: 39.5499 Å^3
• 极化表面积: 77.97 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: 3
• 质子供体: 2
• Log P: 3.73
• LOG S: -4.18
• 极化表面积: 77.97 Å^2
• 可自由旋转的化学键: 2