4-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-6-(2-methylpropyl)pyrimidin-2-amine

• ChemBase ID: 704033
• Molecular Formular: C17H24N6O
• Molecular Mass: 328.41206
• Monoisotopic Mass: 328.20115942
• SMILES: N1(C(=O)c2nc(nc(c2)CC(C)C)N)CC(c2ncc[nH]2)CCC1
• Canonical SMILES: CC(Cc1nc(N)nc(c1)C(=O)N1CCCC(C1)c1ncc[nH]1)C
• InChI: InChI=1S/C17H24N6O/c1-11(2)8-13-9-14(22-17(18)21-13)16(24)23-7-3-4-12(10-23)15-19-5-6-20-15/h5-6,9,11-12H,3-4,7-8,10H2,1-2H3,(H,19,20)(H2,18,21,22)
• InChIKey: MCAHZZFGSQBQIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-6-(2-methylpropyl)pyrimidin-2-amine
• IUPAC Traditional name: 4-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-6-(2-methylpropyl)pyrimidin-2-amine
• Synonyms: 4-{[3-(1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-6-isobutyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.867917
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8205363
• LogD (pH = 7.4): 1.5344028
• Log P: 1.5771364
• Molar Refractivity: 93.2742 cm^3
• Polarizability: 34.71167 Å^3
• Polar Surface Area: 100.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.95
• LOG S: -2.41
• Polar Surface Area: 100.79 Å^2
• Rotatable Bonds: 4