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

• ChemBase ID: 324973
• Molecular Formular: C20H18N6S
• Molecular Mass: 374.46212
• Monoisotopic Mass: 374.13136561
• SMILES: c1(c(c2c(nc1N)CCNC2)c1cnc(nc1)SCc1ccccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnc(nc1)SCc1ccccc1)CNCC2
• InChI: InChI=1S/C20H18N6S/c21-8-15-18(16-11-23-7-6-17(16)26-19(15)22)14-9-24-20(25-10-14)27-12-13-4-2-1-3-5-13/h1-5,9-10,23H,6-7,11-12H2,(H2,22,26)
• InChIKey: VRIXTCSFULKQBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[2-(benzylsulfanyl)pyrimidin-5-yl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-[2-(benzylsulfanyl)pyrimidin-5-yl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• Synonyms: 2-amino-4-[2-(benzylthio)-5-pyrimidinyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.41831
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.442683
• LogD (pH = 7.4): 0.9111881
• Log P: 2.6566753
• Molar Refractivity: 109.7836 cm^3
• Polarizability: 42.3417 Å^3
• Polar Surface Area: 100.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.79
• LOG S: -3.57
• Polar Surface Area: 100.51 Å^2
• Rotatable Bonds: 4