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

• ChemBase编号: 649586
• 分子式: C23H20N4O
• 平均质量: 368.4311
• 单一同位素质量: 368.16371128
• SMILES: c12c(c(c(nc1CCN(C2)C(=O)c1ccccc1)N)C#N)c1ccc(cc1)C
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(cc1)C)CN(CC2)C(=O)c1ccccc1
• InChI: InChI=1S/C23H20N4O/c1-15-7-9-16(10-8-15)21-18(13-24)22(25)26-20-11-12-27(14-19(20)21)23(28)17-5-3-2-4-6-17/h2-10H,11-12,14H2,1H3,(H2,25,26)
• InChIKey: RZZMHRHAVDXGCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.263025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6289485
• LogD (pH = 7.4): 3.6300118
• Log P: 3.6300254
• 摩尔折射率: 111.0302 cm^3
• 极化性: 42.360336 Å^3
• 极化表面积: 83.01 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: 1
• Log P: 3.39
• LOG S: -5.05
• 极化表面积: 83.01 Å^2
• 可自由旋转的化学键: 2