2-(butylsulfanyl)-N4-[(2R)-oxolan-2-ylmethyl]pyrimidine-4,6-diamine

• ChemBase ID: 699095
• Molecular Formular: C13H22N4OS
• Molecular Mass: 282.40498
• Monoisotopic Mass: 282.15143234
• SMILES: n1c(nc(cc1NC[C@@H]1OCCC1)N)SCCCC
• Canonical SMILES: CCCCSc1nc(NC[C@H]2CCCO2)cc(n1)N
• InChI: InChI=1S/C13H22N4OS/c1-2-3-7-19-13-16-11(14)8-12(17-13)15-9-10-5-4-6-18-10/h8,10H,2-7,9H2,1H3,(H3,14,15,16,17)/t10-/m1/s1
• InChIKey: DLKYXSILWJBYLA-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(butylsulfanyl)-N4-[(2R)-oxolan-2-ylmethyl]pyrimidine-4,6-diamine
• IUPAC Traditional name: 2-(butylsulfanyl)-N4-[(2R)-oxolan-2-ylmethyl]pyrimidine-4,6-diamine
• Synonyms: 2-(butylthio)-N-[(2R)-tetrahydrofuran-2-ylmethyl]pyrimidine-4,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.925932
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0682937
• LogD (pH = 7.4): 2.388381
• Log P: 2.8282158
• Molar Refractivity: 83.1259 cm^3
• Polarizability: 30.430641 Å^3
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.3
• LOG S: -3.22
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 7