2-hydroxy-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-(methylsulfanyl)butanamide

• ChemBase ID: 489102
• Molecular Formular: C15H23N3O2S
• Molecular Mass: 309.42702
• Monoisotopic Mass: 309.15109799
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)C(CCSC)O
• Canonical SMILES: CSCCC(C(=O)NCc1c(C)ncc2c1CCNC2)O
• InChI: InChI=1S/C15H23N3O2S/c1-10-13(9-18-15(20)14(19)4-6-21-2)12-3-5-16-7-11(12)8-17-10/h8,14,16,19H,3-7,9H2,1-2H3,(H,18,20)
• InChIKey: WNSZPQUGHPABGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-(methylsulfanyl)butanamide
• IUPAC Traditional name: 2-hydroxy-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-(methylsulfanyl)butanamide
• Synonyms: 2-hydroxy-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-(methylthio)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.097552
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.1961086
• LogD (pH = 7.4): -1.6638712
• Log P: -0.1672595
• Molar Refractivity: 86.2522 cm^3
• Polarizability: 33.372368 Å^3
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.14
• LOG S: -1.35
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 6