1-[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(methylsulfanyl)propan-1-one

• ChemBase ID: 738701
• Molecular Formular: C21H23N3OS
• Molecular Mass: 365.49182
• Monoisotopic Mass: 365.15618337
• SMILES: c12C(N(C(=O)CCSC)CCc1c1c([nH]2)cccc1)c1nc(ccc1)C
• Canonical SMILES: CSCCC(=O)N1CCc2c(C1c1cccc(n1)C)[nH]c1c2cccc1
• InChI: InChI=1S/C21H23N3OS/c1-14-6-5-9-18(22-14)21-20-16(15-7-3-4-8-17(15)23-20)10-12-24(21)19(25)11-13-26-2/h3-9,21,23H,10-13H2,1-2H3
• InChIKey: VTMTYXKRGUYTGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(methylsulfanyl)propan-1-one
• IUPAC Traditional name: 1-[1-(6-methylpyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(methylsulfanyl)propan-1-one
• Synonyms: 1-(6-methyl-2-pyridinyl)-2-[3-(methylthio)propanoyl]-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1441765
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.161763
• LogD (pH = 7.4): 3.1895645
• Log P: 3.189931
• Molar Refractivity: 106.497 cm^3
• Polarizability: 42.442745 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.48
• LOG S: -5.96
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3