2-amino-4-(7-hydroxyquinolin-3-yl)-6-(propan-2-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 785904
• Molecular Formular: C21H21N5O
• Molecular Mass: 359.42434
• Monoisotopic Mass: 359.17461032
• SMILES: c12c(c(c(nc1CCN(C2)C(C)C)N)C#N)c1cc2c(nc1)cc(cc2)O
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnc3c(c1)ccc(c3)O)CN(CC2)C(C)C
• InChI: InChI=1S/C21H21N5O/c1-12(2)26-6-5-18-17(11-26)20(16(9-22)21(23)25-18)14-7-13-3-4-15(27)8-19(13)24-10-14/h3-4,7-8,10,12,27H,5-6,11H2,1-2H3,(H2,23,25)
• InChIKey: QQXURBAIUZFNQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(7-hydroxyquinolin-3-yl)-6-(propan-2-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(7-hydroxyquinolin-3-yl)-6-isopropyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• Synonyms: 2-amino-4-(7-hydroxyquinolin-3-yl)-6-isopropyl-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.480022
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.045491006
• LogD (pH = 7.4): 1.7805729
• Log P: 2.0724237
• Molar Refractivity: 106.1169 cm^3
• Polarizability: 42.392258 Å^3
• Polar Surface Area: 99.06 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: 3.21
• LOG S: -3.24
• Polar Surface Area: 99.06 Å^2
• Rotatable Bonds: 2