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

• ChemBase编号: 337524
• 分子式: C20H18N6O
• 平均质量: 358.39652
• 单一同位素质量: 358.15420923
• SMILES: c12c(c(c(nc1CCN(c1ncccn1)C2)N)C#N)c1cc(c(cc1)O)C
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(c(c1)C)O)CN(CC2)c1ncccn1
• InChI: InChI=1S/C20H18N6O/c1-12-9-13(3-4-17(12)27)18-14(10-21)19(22)25-16-5-8-26(11-15(16)18)20-23-6-2-7-24-20/h2-4,6-7,9,27H,5,8,11H2,1H3,(H2,22,25)
• InChIKey: NIIWTFGRAIZNPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.14865
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.8798757
• LogD (pH = 7.4): 2.8840024
• Log P: 2.891787
• 摩尔折射率: 105.1782 cm^3
• 极化性: 39.37699 Å^3
• 极化表面积: 111.95 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: 5
• 质子供体: 2
• Log P: 3.25
• LOG S: -4.27
• 极化表面积: 111.95 Å^2
• 可自由旋转的化学键: 2