2-amino-4-(3-fluoro-2-methylphenyl)-6-(oxolane-2-carbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 827512
• Molecular Formular: C21H21FN4O2
• Molecular Mass: 380.4154432
• Monoisotopic Mass: 380.16485415
• SMILES: c1(c2c(nc(c1C#N)N)CCN(C2)C(=O)C1OCCC1)c1c(c(F)ccc1)C
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cccc(c1C)F)CN(CC2)C(=O)C1CCCO1
• InChI: InChI=1S/C21H21FN4O2/c1-12-13(4-2-5-16(12)22)19-14(10-23)20(24)25-17-7-8-26(11-15(17)19)21(27)18-6-3-9-28-18/h2,4-5,18H,3,6-9,11H2,1H3,(H2,24,25)
• InChIKey: CLNYJNVDMGYODH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(3-fluoro-2-methylphenyl)-6-(oxolane-2-carbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(3-fluoro-2-methylphenyl)-6-(oxolane-2-carbonyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• Synonyms: 2-amino-4-(3-fluoro-2-methylphenyl)-6-(tetrahydro-2-furanylcarbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.157696
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3614106
• LogD (pH = 7.4): 2.3621752
• Log P: 2.362185
• Molar Refractivity: 104.3158 cm^3
• Polarizability: 39.948227 Å^3
• Polar Surface Area: 92.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.44
• LOG S: -4.32
• Polar Surface Area: 92.24 Å^2
• Rotatable Bonds: 2