1-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase ID: 743563
• Molecular Formular: C18H25N5OS
• Molecular Mass: 359.489
• Monoisotopic Mass: 359.17798145
• SMILES: n1c(N2CCC(CC2)(c2cnccc2)O)cc(nc1SCCCC)N
• Canonical SMILES: CCCCSc1nc(cc(n1)N)N1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C18H25N5OS/c1-2-3-11-25-17-21-15(19)12-16(22-17)23-9-6-18(24,7-10-23)14-5-4-8-20-13-14/h4-5,8,12-13,24H,2-3,6-7,9-11H2,1H3,(H2,19,21,22)
• InChIKey: KZNWVWKQDBZDJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]-4-(pyridin-3-yl)piperidin-4-ol
• IUPAC Traditional name: 1-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]-4-(pyridin-3-yl)piperidin-4-ol
• Synonyms: 1-[6-amino-2-(butylthio)pyrimidin-4-yl]-4-pyridin-3-ylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.785689
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0325972
• LogD (pH = 7.4): 2.4274902
• Log P: 2.7935216
• Molar Refractivity: 105.1756 cm^3
• Polarizability: 39.04281 Å^3
• Polar Surface Area: 88.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.94
• LOG S: -4.33
• Polar Surface Area: 88.16 Å^2
• Rotatable Bonds: 6