2-amino-6-ethyl-4-[2-(ethylsulfanyl)pyrimidin-5-yl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 576475
• Molecular Formular: C17H20N6S
• Molecular Mass: 340.4459
• Monoisotopic Mass: 340.14701567
• SMILES: c12c(c(c(nc1CCN(C2)CC)N)C#N)c1cnc(nc1)SCC
• Canonical SMILES: CCSc1ncc(cn1)c1c2CN(CC)CCc2nc(c1C#N)N
• InChI: InChI=1S/C17H20N6S/c1-3-23-6-5-14-13(10-23)15(12(7-18)16(19)22-14)11-8-20-17(21-9-11)24-4-2/h8-9H,3-6,10H2,1-2H3,(H2,19,22)
• InChIKey: RBCSAIWGUUYYAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-ethyl-4-[2-(ethylsulfanyl)pyrimidin-5-yl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-ethyl-4-[2-(ethylsulfanyl)pyrimidin-5-yl]-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• Synonyms: 2-amino-6-ethyl-4-[2-(ethylthio)pyrimidin-5-yl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.417776
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.7521925
• LogD (pH = 7.4): 1.0142028
• Log P: 2.028866
• Molar Refractivity: 99.9629 cm^3
• Polarizability: 38.25971 Å^3
• Polar Surface Area: 91.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.74
• LOG S: -3.28
• Polar Surface Area: 91.72 Å^2
• Rotatable Bonds: 4