3-{4-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]piperazin-1-yl}propanamide

• ChemBase ID: 863318
• Molecular Formular: C15H26N6OS
• Molecular Mass: 338.47154
• Monoisotopic Mass: 338.18888048
• SMILES: n1c(N2CCN(CCC(=O)N)CC2)cc(nc1SCCCC)N
• Canonical SMILES: CCCCSc1nc(cc(n1)N)N1CCN(CC1)CCC(=O)N
• InChI: InChI=1S/C15H26N6OS/c1-2-3-10-23-15-18-12(16)11-14(19-15)21-8-6-20(7-9-21)5-4-13(17)22/h11H,2-10H2,1H3,(H2,17,22)(H2,16,18,19)
• InChIKey: OXVZYWUGRAAXJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]piperazin-1-yl}propanamide
• IUPAC Traditional name: 3-{4-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]piperazin-1-yl}propanamide
• Synonyms: 3-{4-[6-amino-2-(butylthio)pyrimidin-4-yl]piperazin-1-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.748364
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5245382
• LogD (pH = 7.4): 1.1994827
• Log P: 1.8000656
• Molar Refractivity: 97.7623 cm^3
• Polarizability: 36.16361 Å^3
• Polar Surface Area: 101.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.46
• LOG S: -2.92
• Polar Surface Area: 101.37 Å^2
• Rotatable Bonds: 8