1-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]piperidine-3-carbonitrile

• ChemBase ID: 660988
• Molecular Formular: C14H21N5S
• Molecular Mass: 291.41504
• Monoisotopic Mass: 291.1517667
• SMILES: n1c(N2CC(C#N)CCC2)cc(nc1SCCCC)N
• Canonical SMILES: CCCCSc1nc(cc(n1)N)N1CCCC(C1)C#N
• InChI: InChI=1S/C14H21N5S/c1-2-3-7-20-14-17-12(16)8-13(18-14)19-6-4-5-11(9-15)10-19/h8,11H,2-7,10H2,1H3,(H2,16,17,18)
• InChIKey: OBBFUIGPVOIDHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]piperidine-3-carbonitrile
• IUPAC Traditional name: 1-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]piperidine-3-carbonitrile
• Synonyms: 1-[6-amino-2-(butylthio)pyrimidin-4-yl]piperidine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9523563
• LogD (pH = 7.4): 3.324181
• Log P: 3.3318596
• Molar Refractivity: 86.3132 cm^3
• Polarizability: 31.41423 Å^3
• Polar Surface Area: 78.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.89
• LOG S: -4.06
• Polar Surface Area: 78.83 Å^2
• Rotatable Bonds: 5