5-[3-(1-butyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-4-methylpyrimidine

• ChemBase ID: 491243
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: C(=O)(N1CC(c2n(ccn2)CCCC)CCC1)c1c(ncnc1)C
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)c1cncnc1C
• InChI: InChI=1S/C18H25N5O/c1-3-4-8-22-10-7-20-17(22)15-6-5-9-23(12-15)18(24)16-11-19-13-21-14(16)2/h7,10-11,13,15H,3-6,8-9,12H2,1-2H3
• InChIKey: LPVWXBITXGGZRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(1-butyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-4-methylpyrimidine
• IUPAC Traditional name: 5-[3-(1-butylimidazol-2-yl)piperidine-1-carbonyl]-4-methylpyrimidine
• Synonyms: 5-{[3-(1-butyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-4-methylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7891234
• LogD (pH = 7.4): 1.4279597
• Log P: 1.4568775
• Molar Refractivity: 93.9936 cm^3
• Polarizability: 35.317516 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