N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine

• ChemBase ID: 819396
• Molecular Formular: C19H30N6S
• Molecular Mass: 374.5467
• Monoisotopic Mass: 374.22526599
• SMILES: c1(n(c(cn1)CNC1CCN(c2nc(nc(c2)CCC)C)CC1)C)SC
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCC(CC1)NCc1cnc(n1C)SC
• InChI: InChI=1S/C19H30N6S/c1-5-6-16-11-18(23-14(2)22-16)25-9-7-15(8-10-25)20-12-17-13-21-19(26-4)24(17)3/h11,13,15,20H,5-10,12H2,1-4H3
• InChIKey: FMGZXNMUJFPWIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine
• IUPAC Traditional name: N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine
• Synonyms: N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0116783
• LogD (pH = 7.4): 1.8361405
• Log P: 3.3061793
• Molar Refractivity: 110.6384 cm^3
• Polarizability: 41.805004 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.47
• LOG S: -3.03
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 7