2-amino-4-(2,6-dimethylphenyl)-6-(pyrazine-2-carbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 403645
• Molecular Formular: C22H20N6O
• Molecular Mass: 384.4338
• Monoisotopic Mass: 384.16985929
• SMILES: c12c(c(c(nc1CCN(C(=O)c1nccnc1)C2)N)C#N)c1c(cccc1C)C
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1c(C)cccc1C)CN(CC2)C(=O)c1cnccn1
• InChI: InChI=1S/C22H20N6O/c1-13-4-3-5-14(2)19(13)20-15(10-23)21(24)27-17-6-9-28(12-16(17)20)22(29)18-11-25-7-8-26-18/h3-5,7-8,11H,6,9,12H2,1-2H3,(H2,24,27)
• InChIKey: QLECQGZXVSLMJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(2,6-dimethylphenyl)-6-(pyrazine-2-carbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(2,6-dimethylphenyl)-6-(pyrazine-2-carbonyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• Synonyms: 2-amino-4-(2,6-dimethylphenyl)-6-(2-pyrazinylcarbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.252628
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.092914
• LogD (pH = 7.4): 2.093939
• Log P: 2.0939522
• Molar Refractivity: 111.3856 cm^3
• Polarizability: 42.31229 Å^3
• Polar Surface Area: 108.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.29
• LOG S: -4.22
• Polar Surface Area: 108.79 Å^2
• Rotatable Bonds: 2