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

• ChemBase ID: 330189
• Molecular Formular: C15H16N4S
• Molecular Mass: 284.37934
• Monoisotopic Mass: 284.10956753
• SMILES: c12c(nc(c(c1c1sccc1)C#N)N)C(CN(C2)C)C
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cccs1)CN(CC2C)C
• InChI: InChI=1S/C15H16N4S/c1-9-7-19(2)8-11-13(12-4-3-5-20-12)10(6-16)15(17)18-14(9)11/h3-5,9H,7-8H2,1-2H3,(H2,17,18)
• InChIKey: TXEXOTVQMGUEOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.329992
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5769043
• LogD (pH = 7.4): 1.1605687
• Log P: 2.3556695
• Molar Refractivity: 82.5117 cm^3
• Polarizability: 31.941748 Å^3
• Polar Surface Area: 65.94 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: 3.0
• LOG S: -3.09
• Polar Surface Area: 65.94 Å^2
• Rotatable Bonds: 1