N-({1-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]piperidin-4-yl}methyl)acetamide

• ChemBase ID: 470435
• Molecular Formular: C16H27N5OS
• Molecular Mass: 337.48348
• Monoisotopic Mass: 337.19363151
• SMILES: n1c(N2CCC(CNC(=O)C)CC2)cc(nc1SCCCC)N
• Canonical SMILES: CCCCSc1nc(cc(n1)N)N1CCC(CC1)CNC(=O)C
• InChI: InChI=1S/C16H27N5OS/c1-3-4-9-23-16-19-14(17)10-15(20-16)21-7-5-13(6-8-21)11-18-12(2)22/h10,13H,3-9,11H2,1-2H3,(H,18,22)(H2,17,19,20)
• InChIKey: IJQFRJFJFUURNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]piperidin-4-yl}methyl)acetamide
• IUPAC Traditional name: N-({1-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]piperidin-4-yl}methyl)acetamide
• Synonyms: N-({1-[6-amino-2-(butylthio)pyrimidin-4-yl]piperidin-4-yl}methyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.183745
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8281369
• LogD (pH = 7.4): 2.1690838
• Log P: 2.5355177
• Molar Refractivity: 98.7496 cm^3
• Polarizability: 36.47279 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.62
• LOG S: -3.9
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 7