2-amino-6-(2-fluorophenyl)-4-(3-hydroxy-4-methoxyphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 394577
• 分子式: C22H19FN4O2
• 平均质量: 390.4102632
• 单一同位素质量: 390.14920409
• SMILES: c12c(c(c(nc1CCN(C2)c1c(F)cccc1)N)C#N)c1cc(c(cc1)OC)O
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(c(c1)O)OC)CN(CC2)c1ccccc1F
• InChI: InChI=1S/C22H19FN4O2/c1-29-20-7-6-13(10-19(20)28)21-14(11-24)22(25)26-17-8-9-27(12-15(17)21)18-5-3-2-4-16(18)23/h2-7,10,28H,8-9,12H2,1H3,(H2,25,26)
• InChIKey: RMSSNIUKYXTCSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.3098135
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.5999568
• LogD (pH = 7.4): 3.6027415
• Log P: 3.6081207
• 摩尔折射率: 110.2063 cm^3
• 极化性: 41.57322 Å^3
• 极化表面积: 95.4 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: 4
• 质子供体: 2
• Log P: 3.56
• LOG S: -5.35
• 极化表面积: 95.4 Å^2
• 可自由旋转的化学键: 3