2-(butylsulfanyl)-N4-(oxolan-3-yl)pyrimidine-4,6-diamine

• ChemBase ID: 757039
• Molecular Formular: C12H20N4OS
• Molecular Mass: 268.3784
• Monoisotopic Mass: 268.13578228
• SMILES: n1c(nc(cc1NC1CCOC1)N)SCCCC
• Canonical SMILES: CCCCSc1nc(NC2COCC2)cc(n1)N
• InChI: InChI=1S/C12H20N4OS/c1-2-3-6-18-12-15-10(13)7-11(16-12)14-9-4-5-17-8-9/h7,9H,2-6,8H2,1H3,(H3,13,14,15,16)
• InChIKey: MBLOCWQNPCEFGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(butylsulfanyl)-N4-(oxolan-3-yl)pyrimidine-4,6-diamine
• IUPAC Traditional name: 2-(butylsulfanyl)-N4-(oxolan-3-yl)pyrimidine-4,6-diamine
• Synonyms: 2-(butylthio)-N-(tetrahydrofuran-3-yl)pyrimidine-4,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.115131
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.56218493
• LogD (pH = 7.4): 1.888445
• Log P: 2.3108532
• Molar Refractivity: 78.4813 cm^3
• Polarizability: 28.592754 Å^3
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.96
• LOG S: -2.83
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 6