2-amino-4-[4-(3-hydroxyprop-1-yn-1-yl)phenyl]-6-(propan-2-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 762958
• Molecular Formular: C21H22N4O
• Molecular Mass: 346.42558
• Monoisotopic Mass: 346.17936134
• SMILES: c12c(c(c(nc1CCN(C2)C(C)C)N)C#N)c1ccc(C#CCO)cc1
• Canonical SMILES: OCC#Cc1ccc(cc1)c1c(C#N)c(N)nc2c1CN(CC2)C(C)C
• InChI: InChI=1S/C21H22N4O/c1-14(2)25-10-9-19-18(13-25)20(17(12-22)21(23)24-19)16-7-5-15(6-8-16)4-3-11-26/h5-8,14,26H,9-11,13H2,1-2H3,(H2,23,24)
• InChIKey: VGJQCDNLVOSGOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.115536
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.09668787
• LogD (pH = 7.4): 1.6776569
• Log P: 2.5154123
• Molar Refractivity: 102.6625 cm^3
• Polarizability: 40.179432 Å^3
• Polar Surface Area: 86.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.67
• LOG S: -4.12
• Polar Surface Area: 86.17 Å^2
• Rotatable Bonds: 4