3-{[(2-methyl-5-propylpyrimidin-4-yl)amino]methyl}-1λ6-thiolane-1,1-dione

• ChemBase ID: 404510
• Molecular Formular: C13H21N3O2S
• Molecular Mass: 283.38974
• Monoisotopic Mass: 283.13544793
• SMILES: S1(=O)(=O)CC(CNc2nc(ncc2CCC)C)CC1
• Canonical SMILES: CCCc1cnc(nc1NCC1CCS(=O)(=O)C1)C
• InChI: InChI=1S/C13H21N3O2S/c1-3-4-12-8-14-10(2)16-13(12)15-7-11-5-6-19(17,18)9-11/h8,11H,3-7,9H2,1-2H3,(H,14,15,16)
• InChIKey: MWVYLKKVEFPRAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2-methyl-5-propylpyrimidin-4-yl)amino]methyl}-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-{[(2-methyl-5-propylpyrimidin-4-yl)amino]methyl}-1λ^6-thiolane-1,1-dione
• Synonyms: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-2-methyl-5-propylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.30802387
• LogD (pH = 7.4): 1.0252316
• Log P: 1.0504338
• Molar Refractivity: 78.0454 cm^3
• Polarizability: 29.564838 Å^3
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.87
• LOG S: -2.01
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 5