3-({[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]amino}methyl)-1λ6-thiolane-1,1-dione

• ChemBase ID: 628117
• Molecular Formular: C13H22N4O2S2
• Molecular Mass: 330.46938
• Monoisotopic Mass: 330.11841796
• SMILES: S1(=O)(=O)CC(CNc2nc(nc(c2)N)SCCCC)CC1
• Canonical SMILES: CCCCSc1nc(NCC2CCS(=O)(=O)C2)cc(n1)N
• InChI: InChI=1S/C13H22N4O2S2/c1-2-3-5-20-13-16-11(14)7-12(17-13)15-8-10-4-6-21(18,19)9-10/h7,10H,2-6,8-9H2,1H3,(H3,14,15,16,17)
• InChIKey: CUZHMOLIVYDGLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]amino}methyl)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-({[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]amino}methyl)-1λ^6-thiolane-1,1-dione
• Synonyms: 2-(butylthio)-N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]pyrimidine-4,6-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.46081495
• LogD (pH = 7.4): 0.85411435
• Log P: 1.3072591
• Molar Refractivity: 90.8194 cm^3
• Polarizability: 33.945915 Å^3
• Polar Surface Area: 97.97 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: 1.28
• LOG S: -2.7
• Polar Surface Area: 97.97 Å^2
• Rotatable Bonds: 7