2-amino-6-butanoyl-4-[6-(dimethylamino)pyridin-3-yl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 725420
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c12c(c(c(nc1CCN(C2)C(=O)CCC)N)C#N)c1cnc(N(C)C)cc1
• Canonical SMILES: CCCC(=O)N1CCc2c(C1)c(c1ccc(nc1)N(C)C)c(c(n2)N)C#N
• InChI: InChI=1S/C20H24N6O/c1-4-5-18(27)26-9-8-16-15(12-26)19(14(10-21)20(22)24-16)13-6-7-17(23-11-13)25(2)3/h6-7,11H,4-5,8-9,12H2,1-3H3,(H2,22,24)
• InChIKey: UNVUTBPIDBDEMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-butanoyl-4-[6-(dimethylamino)pyridin-3-yl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-butanoyl-4-[6-(dimethylamino)pyridin-3-yl]-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• Synonyms: 2-amino-6-butyryl-4-[6-(dimethylamino)-3-pyridinyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.22284
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3967698
• LogD (pH = 7.4): 1.880034
• Log P: 1.8923631
• Molar Refractivity: 107.1316 cm^3
• Polarizability: 40.640064 Å^3
• Polar Surface Area: 99.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.68
• LOG S: -4.41
• Polar Surface Area: 99.14 Å^2
• Rotatable Bonds: 4