2-amino-4-(2-ethylpyrimidin-5-yl)-8-hydroxy-5H,6H-benzo[h]quinoline-3-carbonitrile

• ChemBase ID: 782215
• Molecular Formular: C20H17N5O
• Molecular Mass: 343.38188
• Monoisotopic Mass: 343.14331019
• SMILES: c12nc(c(c(c1CCc1c2ccc(c1)O)c1cnc(nc1)CC)C#N)N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnc(nc1)CC)CCc1c2ccc(c1)O
• InChI: InChI=1S/C20H17N5O/c1-2-17-23-9-12(10-24-17)18-15-5-3-11-7-13(26)4-6-14(11)19(15)25-20(22)16(18)8-21/h4,6-7,9-10,26H,2-3,5H2,1H3,(H2,22,25)
• InChIKey: BTNBWVNGKLWSHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(2-ethylpyrimidin-5-yl)-8-hydroxy-5H,6H-benzo[h]quinoline-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(2-ethylpyrimidin-5-yl)-8-hydroxy-5H,6H-benzo[h]quinoline-3-carbonitrile
• Synonyms: 2-amino-4-(2-ethylpyrimidin-5-yl)-8-hydroxy-5,6-dihydrobenzo[h]quinoline-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.094258
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.6191747
• LogD (pH = 7.4): 3.6112862
• Log P: 3.6199515
• Molar Refractivity: 100.7137 cm^3
• Polarizability: 39.555466 Å^3
• Polar Surface Area: 108.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.38
• LOG S: -5.38
• Polar Surface Area: 108.71 Å^2
• Rotatable Bonds: 2