2-(butylsulfanyl)-6-[3-(pyridin-3-yl)azetidin-1-yl]pyrimidin-4-amine

• ChemBase ID: 786349
• Molecular Formular: C16H21N5S
• Molecular Mass: 315.43644
• Monoisotopic Mass: 315.1517667
• SMILES: n1c(N2CC(C2)c2cnccc2)cc(nc1SCCCC)N
• Canonical SMILES: CCCCSc1nc(cc(n1)N)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C16H21N5S/c1-2-3-7-22-16-19-14(17)8-15(20-16)21-10-13(11-21)12-5-4-6-18-9-12/h4-6,8-9,13H,2-3,7,10-11H2,1H3,(H2,17,19,20)
• InChIKey: IUMNXNXECZPWOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4195156
• LogD (pH = 7.4): 2.9655745
• Log P: 3.3287826
• Molar Refractivity: 94.3569 cm^3
• Polarizability: 34.66399 Å^3
• Polar Surface Area: 67.93 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: 3.18
• LOG S: -2.92
• Polar Surface Area: 67.93 Å^2
• Rotatable Bonds: 6