2-amino-4-(3-chloro-5-fluoro-4-methoxyphenyl)-6-ethyl-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 627172
• Molecular Formular: C18H18ClFN4O
• Molecular Mass: 360.8131232
• Monoisotopic Mass: 360.11531712
• SMILES: c12c(c(c(nc1CCN(C2)CC)N)C#N)c1cc(c(c(c1)Cl)OC)F
• Canonical SMILES: CCN1CCc2c(C1)c(c1cc(F)c(c(c1)Cl)OC)c(c(n2)N)C#N
• InChI: InChI=1S/C18H18ClFN4O/c1-3-24-5-4-15-12(9-24)16(11(8-21)18(22)23-15)10-6-13(19)17(25-2)14(20)7-10/h6-7H,3-5,9H2,1-2H3,(H2,22,23)
• InChIKey: BIKNSRUYIKRQPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(3-chloro-5-fluoro-4-methoxyphenyl)-6-ethyl-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(3-chloro-5-fluoro-4-methoxyphenyl)-6-ethyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• Synonyms: 2-amino-4-(3-chloro-5-fluoro-4-methoxyphenyl)-6-ethyl-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.513641
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.19289058
• LogD (pH = 7.4): 1.9586687
• Log P: 2.9814186
• Molar Refractivity: 97.2803 cm^3
• Polarizability: 37.344666 Å^3
• Polar Surface Area: 75.17 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: 3.08
• LOG S: -3.72
• Polar Surface Area: 75.17 Å^2
• Rotatable Bonds: 3