2-amino-4-(5-cyano-1-ethyl-1H-pyrrol-3-yl)-6-(pyrimidin-2-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 500469
• 分子式: C20H18N8
• 平均质量: 370.41052
• 单一同位素质量: 370.16544262
• SMILES: c12c(c3cn(c(c3)C#N)CC)c(c(nc1CCN(c1ncccn1)C2)N)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cn(c(c1)C#N)CC)CN(CC2)c1ncccn1
• InChI: InChI=1S/C20H18N8/c1-2-27-11-13(8-14(27)9-21)18-15(10-22)19(23)26-17-4-7-28(12-16(17)18)20-24-5-3-6-25-20/h3,5-6,8,11H,2,4,7,12H2,1H3,(H2,23,26)
• InChIKey: PCMKSNBUYBIAHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(5-cyano-1-ethyl-1H-pyrrol-3-yl)-6-(pyrimidin-2-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(5-cyano-1-ethylpyrrol-3-yl)-6-(pyrimidin-2-yl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-4-(5-cyano-1-ethyl-1H-pyrrol-3-yl)-6-(2-pyrimidinyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.470291
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.1126537
• LogD (pH = 7.4): 2.118324
• Log P: 2.1183965
• 摩尔折射率: 108.1593 cm^3
• 极化性: 40.156597 Å^3
• 极化表面积: 120.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.98
• 极化表面积: 120.44 Å^2
• 可自由旋转的化学键: 3