2-amino-4-cyclopropyl-6-(thiophene-2-carbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 641373
• Molecular Formular: C17H16N4OS
• Molecular Mass: 324.40014
• Monoisotopic Mass: 324.10448215
• SMILES: c12c(c(c(nc1CCN(C(=O)c1sccc1)C2)N)C#N)C1CC1
• Canonical SMILES: N#Cc1c(N)nc2c(c1C1CC1)CN(CC2)C(=O)c1cccs1
• InChI: InChI=1S/C17H16N4OS/c18-8-11-15(10-3-4-10)12-9-21(6-5-13(12)20-16(11)19)17(22)14-2-1-7-23-14/h1-2,7,10H,3-6,9H2,(H2,19,20)
• InChIKey: GGELWFJKLJCSBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-cyclopropyl-6-(thiophene-2-carbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-cyclopropyl-6-(thiophene-2-carbonyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• Synonyms: 2-amino-4-cyclopropyl-6-(2-thienylcarbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.553816
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1616962
• LogD (pH = 7.4): 2.1635199
• Log P: 2.1635432
• Molar Refractivity: 90.1313 cm^3
• Polarizability: 33.034866 Å^3
• Polar Surface Area: 83.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.9
• LOG S: -4.31
• Polar Surface Area: 83.01 Å^2
• Rotatable Bonds: 2