1-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

• ChemBase ID: 346725
• Molecular Formular: C17H26N6OS
• Molecular Mass: 362.49294
• Monoisotopic Mass: 362.18888048
• SMILES: n1c(N2CCC(CC2)(Cn2cncc2)O)cc(nc1SCCCC)N
• Canonical SMILES: CCCCSc1nc(cc(n1)N)N1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C17H26N6OS/c1-2-3-10-25-16-20-14(18)11-15(21-16)23-7-4-17(24,5-8-23)12-22-9-6-19-13-22/h6,9,11,13,24H,2-5,7-8,10,12H2,1H3,(H2,18,20,21)
• InChIKey: LMGLPQONZIWMTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol
• IUPAC Traditional name: 1-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]-4-(imidazol-1-ylmethyl)piperidin-4-ol
• Synonyms: 1-[6-amino-2-(butylthio)pyrimidin-4-yl]-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.251738
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.043163218
• LogD (pH = 7.4): 1.7624604
• Log P: 2.1936479
• Molar Refractivity: 104.6604 cm^3
• Polarizability: 38.5357 Å^3
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.46
• LOG S: -3.94
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 7