2-amino-4-(piperidin-3-yl)-6-(pyridine-4-carbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 854468
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: c12c(c(c(nc1CCN(C2)C(=O)c1ccncc1)N)C#N)C1CNCCC1
• Canonical SMILES: N#Cc1c(N)nc2c(c1C1CCCNC1)CN(CC2)C(=O)c1ccncc1
• InChI: InChI=1S/C20H22N6O/c21-10-15-18(14-2-1-6-24-11-14)16-12-26(9-5-17(16)25-19(15)22)20(27)13-3-7-23-8-4-13/h3-4,7-8,14,24H,1-2,5-6,9,11-12H2,(H2,22,25)
• InChIKey: HIJINLVLLWBYEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(piperidin-3-yl)-6-(pyridine-4-carbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(piperidin-3-yl)-6-(pyridine-4-carbonyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• Synonyms: 2-amino-6-isonicotinoyl-4-(3-piperidinyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.522747
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.7745519
• LogD (pH = 7.4): -1.9086292
• Log P: 0.43472484
• Molar Refractivity: 104.0399 cm^3
• Polarizability: 38.65434 Å^3
• Polar Surface Area: 107.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.6
• LOG S: -2.62
• Polar Surface Area: 107.93 Å^2
• Rotatable Bonds: 2