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

• ChemBase ID: 408408
• Molecular Formular: C21H20N6
• Molecular Mass: 356.4237
• Monoisotopic Mass: 356.17494467
• SMILES: c12c(c(c(nc1CCN(C2)c1ccccc1)N)C#N)c1cnc(nc1)CC
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnc(nc1)CC)CN(CC2)c1ccccc1
• InChI: InChI=1S/C21H20N6/c1-2-19-24-11-14(12-25-19)20-16(10-22)21(23)26-18-8-9-27(13-17(18)20)15-6-4-3-5-7-15/h3-7,11-12H,2,8-9,13H2,1H3,(H2,23,26)
• InChIKey: OXUBTXMUNYARKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.418928
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.3574705
• LogD (pH = 7.4): 3.361823
• Log P: 3.3618789
• Molar Refractivity: 107.4614 cm^3
• Polarizability: 40.643307 Å^3
• Polar Surface Area: 91.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.81
• LOG S: -4.46
• Polar Surface Area: 91.72 Å^2
• Rotatable Bonds: 3