2-amino-6-(2H-1,3-benzodioxol-5-yl)-4-(furan-3-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 636473
• Molecular Formular: C20H16N4O3
• Molecular Mass: 360.36604
• Monoisotopic Mass: 360.12224039
• SMILES: c12c(c(c(nc1CCN(C2)c1cc2c(OCO2)cc1)N)C#N)c1cocc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cocc1)CN(CC2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H16N4O3/c21-8-14-19(12-4-6-25-10-12)15-9-24(5-3-16(15)23-20(14)22)13-1-2-17-18(7-13)27-11-26-17/h1-2,4,6-7,10H,3,5,9,11H2,(H2,22,23)
• InChIKey: STUOIKBLQJMYCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.44173
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.6871269
• LogD (pH = 7.4): 2.6900964
• Log P: 2.6901345
• Molar Refractivity: 99.8261 cm^3
• Polarizability: 38.135548 Å^3
• Polar Surface Area: 97.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.52
• LOG S: -5.1
• Polar Surface Area: 97.54 Å^2
• Rotatable Bonds: 2