5-[4-(1-benzyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-N-methylpyrimidin-2-amine

• ChemBase ID: 632728
• Molecular Formular: C21H24N6O
• Molecular Mass: 376.45486
• Monoisotopic Mass: 376.20115942
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2cnc(nc2)NC)CC1)Cc1ccccc1
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCC(CC1)c1nccn1Cc1ccccc1
• InChI: InChI=1S/C21H24N6O/c1-22-21-24-13-18(14-25-21)20(28)26-10-7-17(8-11-26)19-23-9-12-27(19)15-16-5-3-2-4-6-16/h2-6,9,12-14,17H,7-8,10-11,15H2,1H3,(H,22,24,25)
• InChIKey: CSJIZBMOLGDTEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(1-benzyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-N-methylpyrimidin-2-amine
• IUPAC Traditional name: 5-[4-(1-benzylimidazol-2-yl)piperidine-1-carbonyl]-N-methylpyrimidin-2-amine
• Synonyms: 5-{[4-(1-benzyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-N-methyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.819016
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0603637
• LogD (pH = 7.4): 1.6935995
• Log P: 1.7217381
• Molar Refractivity: 110.4349 cm^3
• Polarizability: 40.599705 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.36
• LOG S: -2.25
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5