N-[(6-methoxypyridin-3-yl)methyl]-N-{[4-(methylsulfanyl)phenyl]methyl}cyclopropanamine

• ChemBase ID: 360348
• Molecular Formular: C18H22N2OS
• Molecular Mass: 314.44508
• Monoisotopic Mass: 314.14528433
• SMILES: N(C1CC1)(Cc1cnc(cc1)OC)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CN(C1CC1)Cc1ccc(nc1)OC
• InChI: InChI=1S/C18H22N2OS/c1-21-18-10-5-15(11-19-18)13-20(16-6-7-16)12-14-3-8-17(22-2)9-4-14/h3-5,8-11,16H,6-7,12-13H2,1-2H3
• InChIKey: QQOUDZIRYGODFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-methoxypyridin-3-yl)methyl]-N-{[4-(methylsulfanyl)phenyl]methyl}cyclopropanamine
• IUPAC Traditional name: N-[(6-methoxypyridin-3-yl)methyl]-N-{[4-(methylsulfanyl)phenyl]methyl}cyclopropanamine
• Synonyms: N-[(6-methoxypyridin-3-yl)methyl]-N-[4-(methylthio)benzyl]cyclopropanamine

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 1.4745574
• LogD (pH = 7.4): 3.2398639
• Log P: 3.952011
• Molar Refractivity: 93.8032 cm^3
• Polarizability: 36.44749 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0

供应商提供(Chembridge)

• Log P: 3.98
• LOG S: -3.88
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 0