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

• ChemBase ID: 763584
• Molecular Formular: C19H23N3OS
• Molecular Mass: 341.47042
• Monoisotopic Mass: 341.15618337
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CC(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H23N3OS/c1-13-18(17-7-8-20-10-15(17)11-21-13)12-22-19(23)9-14-3-5-16(24-2)6-4-14/h3-6,11,20H,7-10,12H2,1-2H3,(H,22,23)
• InChIKey: WRLPYDOCBYBYSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.323616
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1364975
• LogD (pH = 7.4): 0.3957399
• Log P: 1.8923529
• Molar Refractivity: 100.4482 cm^3
• Polarizability: 38.644436 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.0
• LOG S: -1.24
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 5