dimethyl({[4-methyl-5-(1-{[2-(propylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl)-4H-1,2,4-triazol-3-yl]methyl})amine

• ChemBase ID: 775150
• Molecular Formular: C19H31N7S
• Molecular Mass: 389.56134
• Monoisotopic Mass: 389.23616503
• SMILES: n1(c(nnc1CN(C)C)C1CN(Cc2cnc(nc2)SCCC)CCC1)C
• Canonical SMILES: CCCSc1ncc(cn1)CN1CCCC(C1)c1nnc(n1C)CN(C)C
• InChI: InChI=1S/C19H31N7S/c1-5-9-27-19-20-10-15(11-21-19)12-26-8-6-7-16(13-26)18-23-22-17(25(18)4)14-24(2)3/h10-11,16H,5-9,12-14H2,1-4H3
• InChIKey: HQBYYRPINCIJKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({[4-methyl-5-(1-{[2-(propylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl)-4H-1,2,4-triazol-3-yl]methyl})amine
• IUPAC Traditional name: dimethyl({[4-methyl-5-(1-{[2-(propylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl)-1,2,4-triazol-3-yl]methyl})amine
• Synonyms: N,N-dimethyl-1-[4-methyl-5-(1-{[2-(propylthio)pyrimidin-5-yl]methyl}piperidin-3-yl)-4H-1,2,4-triazol-3-yl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.2909434
• LogD (pH = 7.4): 1.3636669
• Log P: 1.7816797
• Molar Refractivity: 115.312 cm^3
• Polarizability: 43.24451 Å^3
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.61
• LOG S: -2.41
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 8