4-(4-propylpyrimidine-5-carbonyl)thiomorpholine

• ChemBase ID: 761636
• Molecular Formular: C12H17N3OS
• Molecular Mass: 251.34788
• Monoisotopic Mass: 251.10923318
• SMILES: C(=O)(c1c(ncnc1)CCC)N1CCSCC1
• Canonical SMILES: CCCc1ncncc1C(=O)N1CCSCC1
• InChI: InChI=1S/C12H17N3OS/c1-2-3-11-10(8-13-9-14-11)12(16)15-4-6-17-7-5-15/h8-9H,2-7H2,1H3
• InChIKey: VIBHQDIBDZBXBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-propylpyrimidine-5-carbonyl)thiomorpholine
• IUPAC Traditional name: 4-(4-propylpyrimidine-5-carbonyl)thiomorpholine
• Synonyms: 4-[(4-propylpyrimidin-5-yl)carbonyl]thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9853453
• LogD (pH = 7.4): 0.9853611
• Log P: 0.98536134
• Molar Refractivity: 70.7736 cm^3
• Polarizability: 26.5317 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.28
• LOG S: -2.58
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3