5-{1-[(1R)-1-(4-methoxyphenyl)ethyl]-1H-imidazol-2-yl}-2-(pyrrolidin-1-yl)pyrimidine

• ChemBase ID: 575165
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: n1(c(c2cnc(nc2)N2CCCC2)ncc1)[C@@H](c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)[C@H](n1ccnc1c1cnc(nc1)N1CCCC1)C
• InChI: InChI=1S/C20H23N5O/c1-15(16-5-7-18(26-2)8-6-16)25-12-9-21-19(25)17-13-22-20(23-14-17)24-10-3-4-11-24/h5-9,12-15H,3-4,10-11H2,1-2H3/t15-/m1/s1
• InChIKey: GIWCRCJWZPIDPM-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(1R)-1-(4-methoxyphenyl)ethyl]-1H-imidazol-2-yl}-2-(pyrrolidin-1-yl)pyrimidine
• IUPAC Traditional name: 5-{1-[(1R)-1-(4-methoxyphenyl)ethyl]imidazol-2-yl}-2-(pyrrolidin-1-yl)pyrimidine
• Synonyms: 5-{1-[(1R)-1-(4-methoxyphenyl)ethyl]-1H-imidazol-2-yl}-2-pyrrolidin-1-ylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9605405
• LogD (pH = 7.4): 3.3464382
• Log P: 3.355716
• Molar Refractivity: 113.0856 cm^3
• Polarizability: 39.11343 Å^3
• Polar Surface Area: 56.07 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: 3.37
• LOG S: -4.63
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 5