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

• ChemBase ID: 843843
• Molecular Formular: C19H15N5OS
• Molecular Mass: 361.4203
• Monoisotopic Mass: 361.09973113
• SMILES: c12c(c(c(nc1CCN(C2)C(=O)c1ccncc1)N)C#N)c1sccc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cccs1)CN(CC2)C(=O)c1ccncc1
• InChI: InChI=1S/C19H15N5OS/c20-10-13-17(16-2-1-9-26-16)14-11-24(8-5-15(14)23-18(13)21)19(25)12-3-6-22-7-4-12/h1-4,6-7,9H,5,8,11H2,(H2,21,23)
• InChIKey: WEOZMAKLBNMKFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.09549
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6731262
• LogD (pH = 7.4): 1.6760423
• Log P: 1.6760796
• Molar Refractivity: 100.722 cm^3
• Polarizability: 38.332947 Å^3
• Polar Surface Area: 95.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.5
• LOG S: -3.38
• Polar Surface Area: 95.9 Å^2
• Rotatable Bonds: 2