2-(butylsulfanyl)-6-(3-methoxypyrrolidin-1-yl)pyrimidin-4-amine

• ChemBase ID: 370444
• Molecular Formular: C13H22N4OS
• Molecular Mass: 282.40498
• Monoisotopic Mass: 282.15143234
• SMILES: n1c(N2CC(CC2)OC)cc(nc1SCCCC)N
• Canonical SMILES: CCCCSc1nc(cc(n1)N)N1CCC(C1)OC
• InChI: InChI=1S/C13H22N4OS/c1-3-4-7-19-13-15-11(14)8-12(16-13)17-6-5-10(9-17)18-2/h8,10H,3-7,9H2,1-2H3,(H2,14,15,16)
• InChIKey: CDNSQYOJHFPRQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(butylsulfanyl)-6-(3-methoxypyrrolidin-1-yl)pyrimidin-4-amine
• IUPAC Traditional name: 2-(butylsulfanyl)-6-(3-methoxypyrrolidin-1-yl)pyrimidin-4-amine
• Synonyms: 2-(butylthio)-6-(3-methoxypyrrolidin-1-yl)pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2504276
• LogD (pH = 7.4): 2.593614
• Log P: 2.946119
• Molar Refractivity: 82.7161 cm^3
• Polarizability: 30.430134 Å^3
• Polar Surface Area: 64.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.58
• LOG S: -3.46
• Polar Surface Area: 64.27 Å^2
• Rotatable Bonds: 6