2-methyl-4-phenyl-5-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrimidine

• ChemBase ID: 531595
• Molecular Formular: C23H27N5O
• Molecular Mass: 389.49338
• Monoisotopic Mass: 389.22156051
• SMILES: c1(C(=O)N2CC(c3n(ccn3)C(C)C)CCC2)c(nc(nc1)C)c1ccccc1
• Canonical SMILES: Cc1ncc(c(n1)c1ccccc1)C(=O)N1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C23H27N5O/c1-16(2)28-13-11-24-22(28)19-10-7-12-27(15-19)23(29)20-14-25-17(3)26-21(20)18-8-5-4-6-9-18/h4-6,8-9,11,13-14,16,19H,7,10,12,15H2,1-3H3
• InChIKey: JXAVALKJNSGKTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-phenyl-5-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrimidine
• IUPAC Traditional name: 5-[3-(1-isopropylimidazol-2-yl)piperidine-1-carbonyl]-2-methyl-4-phenylpyrimidine
• Synonyms: 5-{[3-(1-isopropyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-2-methyl-4-phenylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.572726
• LogD (pH = 7.4): 3.231587
• Log P: 3.259564
• Molar Refractivity: 114.0845 cm^3
• Polarizability: 44.432552 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.38
• LOG S: -3.22
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4