5-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-2-phenylpyrimidine

• ChemBase ID: 436604
• Molecular Formular: C22H25N5O2
• Molecular Mass: 391.4662
• Monoisotopic Mass: 391.20082507
• SMILES: c1(C2CN(C(=O)c3cnc(nc3)c3ccccc3)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)c1cnc(nc1)c1ccccc1
• InChI: InChI=1S/C22H25N5O2/c1-29-13-12-26-11-9-23-21(26)18-8-5-10-27(16-18)22(28)19-14-24-20(25-15-19)17-6-3-2-4-7-17/h2-4,6-7,9,11,14-15,18H,5,8,10,12-13,16H2,1H3
• InChIKey: LRTKIXYKCTUVLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-2-phenylpyrimidine
• IUPAC Traditional name: 5-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidine-1-carbonyl}-2-phenylpyrimidine
• Synonyms: 5-({3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)-2-phenylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4889469
• LogD (pH = 7.4): 2.1510975
• Log P: 2.1794918
• Molar Refractivity: 121.9831 cm^3
• Polarizability: 42.673 Å^3
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.73
• LOG S: -2.68
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 6