2-(butylsulfanyl)-N4-[(1-methanesulfonylpiperidin-3-yl)methyl]pyrimidine-4,6-diamine

• ChemBase ID: 469385
• Molecular Formular: C15H27N5O2S2
• Molecular Mass: 373.53718
• Monoisotopic Mass: 373.16061713
• SMILES: S(=O)(=O)(N1CC(CNc2nc(nc(c2)N)SCCCC)CCC1)C
• Canonical SMILES: CCCCSc1nc(NCC2CCCN(C2)S(=O)(=O)C)cc(n1)N
• InChI: InChI=1S/C15H27N5O2S2/c1-3-4-8-23-15-18-13(16)9-14(19-15)17-10-12-6-5-7-20(11-12)24(2,21)22/h9,12H,3-8,10-11H2,1-2H3,(H3,16,17,18,19)
• InChIKey: APFAINWCYJJZNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(butylsulfanyl)-N4-[(1-methanesulfonylpiperidin-3-yl)methyl]pyrimidine-4,6-diamine
• IUPAC Traditional name: 2-(butylsulfanyl)-N4-[(1-methanesulfonylpiperidin-3-yl)methyl]pyrimidine-4,6-diamine
• Synonyms: 2-(butylthio)-N-{[1-(methylsulfonyl)piperidin-3-yl]methyl}pyrimidine-4,6-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.10753093
• LogD (pH = 7.4): 1.2074114
• Log P: 1.6605237
• Molar Refractivity: 102.9137 cm^3
• Polarizability: 38.76469 Å^3
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.69
• LOG S: -4.22
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 7