N-{4-[2-amino-3-cyano-6-(2-methylpropanoyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl]phenyl}acetamide

• ChemBase ID: 406095
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: c12c(c(c(nc1CCN(C2)C(=O)C(C)C)N)C#N)c1ccc(NC(=O)C)cc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(cc1)NC(=O)C)CN(CC2)C(=O)C(C)C
• InChI: InChI=1S/C21H23N5O2/c1-12(2)21(28)26-9-8-18-17(11-26)19(16(10-22)20(23)25-18)14-4-6-15(7-5-14)24-13(3)27/h4-7,12H,8-9,11H2,1-3H3,(H2,23,25)(H,24,27)
• InChIKey: YUKPDEIOPJEITJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[2-amino-3-cyano-6-(2-methylpropanoyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl]phenyl}acetamide
• IUPAC Traditional name: N-{4-[2-amino-3-cyano-6-(2-methylpropanoyl)-7,8-dihydro-5H-1,6-naphthyridin-4-yl]phenyl}acetamide
• Synonyms: N-[4-(2-amino-3-cyano-6-isobutyryl-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.171413
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7426689
• LogD (pH = 7.4): 1.7436495
• Log P: 1.743662
• Molar Refractivity: 109.3829 cm^3
• Polarizability: 41.593513 Å^3
• Polar Surface Area: 112.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.27
• LOG S: -4.15
• Polar Surface Area: 112.11 Å^2
• Rotatable Bonds: 3