2-amino-6-(4-fluorophenyl)-4-(trimethyl-1H-pyrazol-4-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 498305
• Molecular Formular: C21H21FN6
• Molecular Mass: 376.4300432
• Monoisotopic Mass: 376.18117292
• SMILES: c1(c2c3c(nc(c2C#N)N)CCN(C3)c2ccc(cc2)F)c(nn(c1C)C)C
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1c(C)nn(c1C)C)CN(CC2)c1ccc(cc1)F
• InChI: InChI=1S/C21H21FN6/c1-12-19(13(2)27(3)26-12)20-16(10-23)21(24)25-18-8-9-28(11-17(18)20)15-6-4-14(22)5-7-15/h4-7H,8-9,11H2,1-3H3,(H2,24,25)
• InChIKey: UYDJJLMDJAIQHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.405104
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8242798
• LogD (pH = 7.4): 2.8281
• Log P: 2.8281488
• Molar Refractivity: 120.4068 cm^3
• Polarizability: 40.5487 Å^3
• Polar Surface Area: 83.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.5
• LOG S: -5.2
• Polar Surface Area: 83.76 Å^2
• Rotatable Bonds: 2