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

• ChemBase ID: 740361
• Molecular Formular: C17H20N4S
• Molecular Mass: 312.4325
• Monoisotopic Mass: 312.14086766
• SMILES: c1(c2c(c(nc3c2CNCC3)N)C#N)sc(cc1)CC(C)C
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(s1)CC(C)C)CNCC2
• InChI: InChI=1S/C17H20N4S/c1-10(2)7-11-3-4-15(22-11)16-12(8-18)17(19)21-14-5-6-20-9-13(14)16/h3-4,10,20H,5-7,9H2,1-2H3,(H2,19,21)
• InChIKey: JSVDHUXLZFEZOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[5-(2-methylpropyl)thiophen-2-yl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-[5-(2-methylpropyl)thiophen-2-yl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• Synonyms: 2-amino-4-(5-isobutyl-2-thienyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.365925
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.15578094
• LogD (pH = 7.4): 1.5178066
• Log P: 3.2516525
• Molar Refractivity: 91.3724 cm^3
• Polarizability: 35.547787 Å^3
• Polar Surface Area: 74.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.72
• LOG S: -3.91
• Polar Surface Area: 74.73 Å^2
• Rotatable Bonds: 3