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

• ChemBase ID: 472436
• Molecular Formular: C19H15N5O2
• Molecular Mass: 345.3547
• Monoisotopic Mass: 345.12257475
• SMILES: c12nc(c(c(c1CCc1c2ccc(c1)O)c1cnc(nc1)OC)C#N)N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnc(nc1)OC)CCc1c2ccc(c1)O
• InChI: InChI=1S/C19H15N5O2/c1-26-19-22-8-11(9-23-19)16-14-4-2-10-6-12(25)3-5-13(10)17(14)24-18(21)15(16)7-20/h3,5-6,8-9,25H,2,4H2,1H3,(H2,21,24)
• InChIKey: VHOXVLDCLXXBEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.094284
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.9139292
• LogD (pH = 7.4): 2.9060113
• Log P: 2.914658
• Molar Refractivity: 97.8716 cm^3
• Polarizability: 38.449352 Å^3
• Polar Surface Area: 117.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.12
• LOG S: -5.18
• Polar Surface Area: 117.94 Å^2
• Rotatable Bonds: 2