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

• ChemBase ID: 646397
• Molecular Formular: C18H22N4O
• Molecular Mass: 310.39348
• Monoisotopic Mass: 310.17936134
• SMILES: c1(c2c3c(nc(c2C#N)N)CCN(C3)CCC)oc(c(c1)C)C
• Canonical SMILES: CCCN1CCc2c(C1)c(c1oc(c(c1)C)C)c(c(n2)N)C#N
• InChI: InChI=1S/C18H22N4O/c1-4-6-22-7-5-15-14(10-22)17(13(9-19)18(20)21-15)16-8-11(2)12(3)23-16/h8H,4-7,10H2,1-3H3,(H2,20,21)
• InChIKey: KXRHIRWRLDDKRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.216814
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.035828672
• LogD (pH = 7.4): 1.7355691
• Log P: 2.6880949
• Molar Refractivity: 92.9017 cm^3
• Polarizability: 35.527344 Å^3
• Polar Surface Area: 79.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.98
• LOG S: -4.12
• Polar Surface Area: 79.08 Å^2
• Rotatable Bonds: 3