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

• ChemBase编号: 723985
• 分子式: C22H20N4O
• 平均质量: 356.4204
• 单一同位素质量: 356.16371128
• SMILES: c12c(c(c(nc1CCN(C2)c1cc(ccc1)C)N)C#N)c1cc(O)ccc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cccc(c1)O)CN(CC2)c1cccc(c1)C
• InChI: InChI=1S/C22H20N4O/c1-14-4-2-6-16(10-14)26-9-8-20-19(13-26)21(18(12-23)22(24)25-20)15-5-3-7-17(27)11-15/h2-7,10-11,27H,8-9,13H2,1H3,(H2,24,25)
• InChIKey: QXVORYGZESXLKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.357685
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.126192
• LogD (pH = 7.4): 4.1316485
• Log P: 4.1365113
• 摩尔折射率: 108.5679 cm^3
• 极化性: 41.202183 Å^3
• 极化表面积: 86.17 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: 4.06
• LOG S: -4.95
• 极化表面积: 86.17 Å^2
• 可自由旋转的化学键: 2