(5-{1-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol

• ChemBase ID: 648141
• Molecular Formular: C17H27N7OS
• Molecular Mass: 377.50758
• Monoisotopic Mass: 377.19977952
• SMILES: n1(c(nnc1CO)C1CCN(c2nc(nc(c2)N)SCCCC)CC1)C
• Canonical SMILES: CCCCSc1nc(cc(n1)N)N1CCC(CC1)c1nnc(n1C)CO
• InChI: InChI=1S/C17H27N7OS/c1-3-4-9-26-17-19-13(18)10-14(20-17)24-7-5-12(6-8-24)16-22-21-15(11-25)23(16)2/h10,12,25H,3-9,11H2,1-2H3,(H2,18,19,20)
• InChIKey: HTLRSCBNHFGABM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-{1-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol
• IUPAC Traditional name: (5-{1-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]piperidin-4-yl}-4-methyl-1,2,4-triazol-3-yl)methanol
• Synonyms: (5-{1-[6-amino-2-(butylthio)pyrimidin-4-yl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.833852
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.18072696
• LogD (pH = 7.4): 1.5219254
• Log P: 1.8882306
• Molar Refractivity: 109.5535 cm^3
• Polarizability: 39.43431 Å^3
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.15
• LOG S: -3.79
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 7