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

• ChemBase编号: 760347
• 分子式: C21H18N4O
• 平均质量: 342.39382
• 单一同位素质量: 342.14806122
• SMILES: c12c(c(c(nc1CCN(C2)c1ccccc1)N)C#N)c1cc(O)ccc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cccc(c1)O)CN(CC2)c1ccccc1
• InChI: InChI=1S/C21H18N4O/c22-12-17-20(14-5-4-8-16(26)11-14)18-13-25(15-6-2-1-3-7-15)10-9-19(18)24-21(17)23/h1-8,11,26H,9-10,13H2,(H2,23,24)
• InChIKey: PMGHUUMZBLMGJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(3-hydroxyphenyl)-6-phenyl-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(3-hydroxyphenyl)-6-phenyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-4-(3-hydroxyphenyl)-6-phenyl-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): 3.6141465
• LogD (pH = 7.4): 3.618245
• Log P: 3.62309
• 摩尔折射率: 103.5267 cm^3
• 极化性: 39.436028 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: 3.6
• LOG S: -4.46
• 极化表面积: 86.17 Å^2
• 可自由旋转的化学键: 2