3-{[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]amino}-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase ID: 564072
• Molecular Formular: C15H25N5OS
• Molecular Mass: 323.4569
• Monoisotopic Mass: 323.17798145
• SMILES: n1c(nc(cc1NCCC(=O)N1CCCC1)N)SCCCC
• Canonical SMILES: CCCCSc1nc(NCCC(=O)N2CCCC2)cc(n1)N
• InChI: InChI=1S/C15H25N5OS/c1-2-3-10-22-15-18-12(16)11-13(19-15)17-7-6-14(21)20-8-4-5-9-20/h11H,2-10H2,1H3,(H3,16,17,18,19)
• InChIKey: JJAQVRQJIVQYPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]amino}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC Traditional name: 3-{[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]amino}-1-(pyrrolidin-1-yl)propan-1-one
• Synonyms: 2-(butylthio)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)pyrimidine-4,6-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.40335503
• LogD (pH = 7.4): 1.7186842
• Log P: 2.17083
• Molar Refractivity: 94.8118 cm^3
• Polarizability: 34.63526 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.41
• LOG S: -3.62
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 8