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

• ChemBase编号: 650037
• 分子式: C22H21N5
• 平均质量: 355.43564
• 单一同位素质量: 355.1796957
• SMILES: c12c(c(c(nc1CCN(C2)c1c(c(ccc1)C)C)N)C#N)c1cnccc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cccnc1)CN(CC2)c1cccc(c1C)C
• InChI: InChI=1S/C22H21N5/c1-14-5-3-7-20(15(14)2)27-10-8-19-18(13-27)21(16-6-4-9-25-12-16)17(11-23)22(24)26-19/h3-7,9,12H,8,10,13H2,1-2H3,(H2,24,26)
• InChIKey: KMPYTAUERHIBQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.46574
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.685119
• LogD (pH = 7.4): 3.7351513
• Log P: 3.7358258
• 摩尔折射率: 109.4713 cm^3
• 极化性: 41.475666 Å^3
• 极化表面积: 78.83 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: 3.97
• LOG S: -5.45
• 极化表面积: 78.83 Å^2
• 可自由旋转的化学键: 2