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

• ChemBase ID: 741009
• Molecular Formular: C21H20N6O
• Molecular Mass: 372.4231
• Monoisotopic Mass: 372.16985929
• SMILES: c12c(c(c(nc1CCN(C2)c1ccc(cc1)C)N)C#N)c1cnc(nc1)OC
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnc(nc1)OC)CN(CC2)c1ccc(cc1)C
• InChI: InChI=1S/C21H20N6O/c1-13-3-5-15(6-4-13)27-8-7-18-17(12-27)19(16(9-22)20(23)26-18)14-10-24-21(28-2)25-11-14/h3-6,10-11H,7-8,12H2,1-2H3,(H2,23,26)
• InChIKey: TWZDVTBLDHWDTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.422974
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.0292876
• LogD (pH = 7.4): 3.0375745
• Log P: 3.037681
• Molar Refractivity: 109.6605 cm^3
• Polarizability: 41.310307 Å^3
• Polar Surface Area: 100.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.0
• LOG S: -4.74
• Polar Surface Area: 100.95 Å^2
• Rotatable Bonds: 3