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

• ChemBase编号: 545825
• 分子式: C23H22N4O
• 平均质量: 370.44698
• 单一同位素质量: 370.17936134
• SMILES: c12c(c(c(nc1CCN(C2)CCc1ccccc1)N)C#N)c1ccc(cc1)O
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(cc1)O)CN(CC2)CCc1ccccc1
• InChI: InChI=1S/C23H22N4O/c24-14-19-22(17-6-8-18(28)9-7-17)20-15-27(13-11-21(20)26-23(19)25)12-10-16-4-2-1-3-5-16/h1-9,28H,10-13,15H2,(H2,25,26)
• InChIKey: QBUXOPBUMDRBIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.881528
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1813293
• LogD (pH = 7.4): 2.9357955
• Log P: 3.3151786
• 摩尔折射率: 112.3958 cm^3
• 极化性: 43.444496 Å^3
• 极化表面积: 86.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.87
• LOG S: -3.88
• 极化表面积: 86.17 Å^2
• 可自由旋转的化学键: 4