2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 525064
• Molecular Formular: C18H18N4O2
• Molecular Mass: 322.36112
• Monoisotopic Mass: 322.14297584
• SMILES: c12c(c(c(nc1CCN(C2)C)N)C#N)c1cc2c(OCCO2)cc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc3c(c1)OCCO3)CN(CC2)C
• InChI: InChI=1S/C18H18N4O2/c1-22-5-4-14-13(10-22)17(12(9-19)18(20)21-14)11-2-3-15-16(8-11)24-7-6-23-15/h2-3,8H,4-7,10H2,1H3,(H2,20,21)
• InChIKey: ISGPMCLBSRIYLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.522217
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4377652
• LogD (pH = 7.4): 0.28324646
• Log P: 1.5486678
• Molar Refractivity: 92.0047 cm^3
• Polarizability: 35.740635 Å^3
• Polar Surface Area: 84.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.1
• LOG S: -2.6
• Polar Surface Area: 84.4 Å^2
• Rotatable Bonds: 1