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

• ChemBase ID: 563583
• Molecular Formular: C19H18N4O
• Molecular Mass: 318.37242
• Monoisotopic Mass: 318.14806122
• SMILES: c1(c2c(c(nc3c2CNCC3)N)C#N)c(c2c(o1)ccc(c2)C)C
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1oc3c(c1C)cc(cc3)C)CNCC2
• InChI: InChI=1S/C19H18N4O/c1-10-3-4-16-12(7-10)11(2)18(24-16)17-13(8-20)19(21)23-15-5-6-22-9-14(15)17/h3-4,7,22H,5-6,9H2,1-2H3,(H2,21,23)
• InChIKey: OALCYOGZWVJKSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(3,5-dimethyl-1-benzofuran-2-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(3,5-dimethyl-1-benzofuran-2-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• Synonyms: 2-amino-4-(3,5-dimethyl-1-benzofuran-2-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.206392
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.32628807
• LogD (pH = 7.4): 1.0605062
• Log P: 2.7584546
• Molar Refractivity: 94.5536 cm^3
• Polarizability: 37.55785 Å^3
• Polar Surface Area: 87.87 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.54
• LOG S: -3.8
• Polar Surface Area: 87.87 Å^2
• Rotatable Bonds: 1