3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}propanamide

• ChemBase ID: 486845
• Molecular Formular: C13H19N7O2S
• Molecular Mass: 337.40066
• Monoisotopic Mass: 337.13209388
• SMILES: c1(n(nnn1)C)SCCNC(=O)CCc1c(nc(nc1C)O)C
• Canonical SMILES: O=C(CCc1c(C)nc(nc1C)O)NCCSc1nnnn1C
• InChI: InChI=1S/C13H19N7O2S/c1-8-10(9(2)16-12(22)15-8)4-5-11(21)14-6-7-23-13-17-18-19-20(13)3/h4-7H2,1-3H3,(H,14,21)(H,15,16,22)
• InChIKey: VGLZAKAOXRTVGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}propanamide
• IUPAC Traditional name: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}propanamide
• Synonyms: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.349315
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.42070854
• LogD (pH = 7.4): 0.42071483
• Log P: 0.4207154
• Molar Refractivity: 100.4607 cm^3
• Polarizability: 32.7071 Å^3
• Polar Surface Area: 118.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -1.65
• LOG S: -1.56
• Polar Surface Area: 118.71 Å^2
• Rotatable Bonds: 7