2-amino-4-(5-fluoro-1-methyl-1H-indol-3-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 474924
• Molecular Formular: C18H16FN5
• Molecular Mass: 321.3515432
• Monoisotopic Mass: 321.13897376
• SMILES: c1(c2c(c(nc3c2CNCC3)N)C#N)c2c(n(c1)C)ccc(c2)F
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cn(c3c1cc(F)cc3)C)CNCC2
• InChI: InChI=1S/C18H16FN5/c1-24-9-14(11-6-10(19)2-3-16(11)24)17-12(7-20)18(21)23-15-4-5-22-8-13(15)17/h2-3,6,9,22H,4-5,8H2,1H3,(H2,21,23)
• InChIKey: VPMZDKSAPVIJNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.458818
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.98514324
• LogD (pH = 7.4): 0.360464
• Log P: 2.1176274
• Molar Refractivity: 91.9522 cm^3
• Polarizability: 36.221474 Å^3
• Polar Surface Area: 79.66 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.48
• LOG S: -2.92
• Polar Surface Area: 79.66 Å^2
• Rotatable Bonds: 1