5-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-4-propylpyrimidine

• ChemBase ID: 600132
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: C(=O)(N1CC(c2n(ccn2)CC)CCC1)c1c(ncnc1)CCC
• Canonical SMILES: CCCc1ncncc1C(=O)N1CCCC(C1)c1nccn1CC
• InChI: InChI=1S/C18H25N5O/c1-3-6-16-15(11-19-13-21-16)18(24)23-9-5-7-14(12-23)17-20-8-10-22(17)4-2/h8,10-11,13-14H,3-7,9,12H2,1-2H3
• InChIKey: IHXHEUNAIODYPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-4-propylpyrimidine
• IUPAC Traditional name: 5-[3-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-4-propylpyrimidine
• Synonyms: 5-{[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-4-propylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9660561
• LogD (pH = 7.4): 1.6058394
• Log P: 1.6348909
• Molar Refractivity: 94.0965 cm^3
• Polarizability: 35.316982 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.67
• LOG S: -2.16
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5