[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]({[2-(propylsulfanyl)pyrimidin-5-yl]methyl})amine

• ChemBase ID: 834910
• Molecular Formular: C17H24N4OS
• Molecular Mass: 332.46366
• Monoisotopic Mass: 332.16708241
• SMILES: c1(c(c(cc(n1)C)C)CNCc1cnc(nc1)SCCC)OC
• Canonical SMILES: CCCSc1ncc(cn1)CNCc1c(C)cc(nc1OC)C
• InChI: InChI=1S/C17H24N4OS/c1-5-6-23-17-19-9-14(10-20-17)8-18-11-15-12(2)7-13(3)21-16(15)22-4/h7,9-10,18H,5-6,8,11H2,1-4H3
• InChIKey: VPDAHVNTUBPEQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]({[2-(propylsulfanyl)pyrimidin-5-yl]methyl})amine
• IUPAC Traditional name: [(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]({[2-(propylsulfanyl)pyrimidin-5-yl]methyl})amine
• Synonyms: 1-(2-methoxy-4,6-dimethylpyridin-3-yl)-N-{[2-(propylthio)pyrimidin-5-yl]methyl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1910018
• LogD (pH = 7.4): 2.8575528
• Log P: 3.2790184
• Molar Refractivity: 96.8621 cm^3
• Polarizability: 37.088467 Å^3
• Polar Surface Area: 59.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.75
• LOG S: -2.96
• Polar Surface Area: 59.93 Å^2
• Rotatable Bonds: 8