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

• ChemBase ID: 569455
• Molecular Formular: C17H23N5O
• Molecular Mass: 313.39742
• Monoisotopic Mass: 313.19026038
• SMILES: C(=O)(c1c(nc(nc1)C(C)C)C)N1CC(c2ncc[nH]2)CCC1
• Canonical SMILES: O=C(c1cnc(nc1C)C(C)C)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C17H23N5O/c1-11(2)15-20-9-14(12(3)21-15)17(23)22-8-4-5-13(10-22)16-18-6-7-19-16/h6-7,9,11,13H,4-5,8,10H2,1-3H3,(H,18,19)
• InChIKey: AEHYGPPJVQSHLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.868147
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.80710673
• LogD (pH = 7.4): 1.5623666
• Log P: 1.6059903
• Molar Refractivity: 89.0491 cm^3
• Polarizability: 33.483017 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.0
• LOG S: -2.8
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3