2-(butylsulfanyl)-6-[3-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-amine

• ChemBase ID: 723238
• Molecular Formular: C14H24N4OS
• Molecular Mass: 296.43156
• Monoisotopic Mass: 296.16708241
• SMILES: n1c(N2CC(CC2)COC)cc(nc1SCCCC)N
• Canonical SMILES: CCCCSc1nc(cc(n1)N)N1CCC(C1)COC
• InChI: InChI=1S/C14H24N4OS/c1-3-4-7-20-14-16-12(15)8-13(17-14)18-6-5-11(9-18)10-19-2/h8,11H,3-7,9-10H2,1-2H3,(H2,15,16,17)
• InChIKey: MKQLOSJMAIUEHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(butylsulfanyl)-6-[3-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-amine
• IUPAC Traditional name: 2-(butylsulfanyl)-6-[3-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-amine
• Synonyms: 2-(butylthio)-6-[3-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3578162
• LogD (pH = 7.4): 2.6990993
• Log P: 3.0636675
• Molar Refractivity: 87.6997 cm^3
• Polarizability: 32.268917 Å^3
• Polar Surface Area: 64.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.0
• LOG S: -3.92
• Polar Surface Area: 64.27 Å^2
• Rotatable Bonds: 7