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

• ChemBase ID: 696727
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: c12c(c(c(nc1CCN(C2)C(=O)CCC)N)C#N)c1cnc(nc1)CC
• Canonical SMILES: CCCC(=O)N1CCc2c(C1)c(c1cnc(nc1)CC)c(c(n2)N)C#N
• InChI: InChI=1S/C19H22N6O/c1-3-5-17(26)25-7-6-15-14(11-25)18(13(8-20)19(21)24-15)12-9-22-16(4-2)23-10-12/h9-10H,3-7,11H2,1-2H3,(H2,21,24)
• InChIKey: GYECSZKSQHBUHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.155224
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7475612
• LogD (pH = 7.4): 1.7478964
• Log P: 1.7479006
• Molar Refractivity: 100.462 cm^3
• Polarizability: 38.53913 Å^3
• Polar Surface Area: 108.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.75
• LOG S: -3.52
• Polar Surface Area: 108.79 Å^2
• Rotatable Bonds: 4