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

• ChemBase ID: 611261
• Molecular Formular: C18H22N6
• Molecular Mass: 322.40748
• Monoisotopic Mass: 322.19059473
• SMILES: c1(c2c(c(nc3c2CNCC3)N)C#N)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1c[nH]nc1C1CCCCC1)CNCC2
• InChI: InChI=1S/C18H22N6/c19-8-12-16(13-9-21-7-6-15(13)23-18(12)20)14-10-22-24-17(14)11-4-2-1-3-5-11/h10-11,21H,1-7,9H2,(H2,20,23)(H,22,24)
• InChIKey: ZBDCDBDLZDNVDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.607149
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.8971554
• LogD (pH = 7.4): 0.4594335
• Log P: 2.2015436
• Molar Refractivity: 95.2337 cm^3
• Polarizability: 36.65459 Å^3
• Polar Surface Area: 103.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.84
• LOG S: -3.23
• Polar Surface Area: 103.41 Å^2
• Rotatable Bonds: 2