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

• ChemBase ID: 552226
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• 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/C20H20N4O3/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/h1-2,7,12H,3-6,9-11H2,(H2,22,23)
• InChIKey: DYCVEDQCXLGXCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.758606
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.9503316
• LogD (pH = 7.4): 1.9584371
• Log P: 1.9585414
• Molar Refractivity: 101.2386 cm^3
• Polarizability: 37.591053 Å^3
• Polar Surface Area: 93.63 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: 2.66
• LOG S: -4.39
• Polar Surface Area: 93.63 Å^2
• Rotatable Bonds: 2