2-(butylsulfanyl)-N4-(oxan-2-ylmethyl)pyrimidine-4,6-diamine

• ChemBase ID: 411632
• Molecular Formular: C14H24N4OS
• Molecular Mass: 296.43156
• Monoisotopic Mass: 296.16708241
• SMILES: n1c(nc(cc1NCC1OCCCC1)N)SCCCC
• Canonical SMILES: CCCCSc1nc(NCC2CCCCO2)cc(n1)N
• InChI: InChI=1S/C14H24N4OS/c1-2-3-8-20-14-17-12(15)9-13(18-14)16-10-11-6-4-5-7-19-11/h9,11H,2-8,10H2,1H3,(H3,15,16,17,18)
• InChIKey: KUIGLZBZWMGIES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(butylsulfanyl)-N4-(oxan-2-ylmethyl)pyrimidine-4,6-diamine
• IUPAC Traditional name: 2-(butylsulfanyl)-N4-(oxan-2-ylmethyl)pyrimidine-4,6-diamine
• Synonyms: 2-(butylthio)-N-(tetrahydro-2H-pyran-2-ylmethyl)pyrimidine-4,6-diamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 2
• Log P: 2.86
• LOG S: -3.8

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 18.926027
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5128623
• LogD (pH = 7.4): 2.8329494
• Log P: 3.2727847
• Molar Refractivity: 87.7269 cm^3
• Polarizability: 32.269375 Å^3
• Polar Surface Area: 73.06 Å^2