1-[2-({[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}amino)pyrimidin-4-yl]piperidin-3-ol

• ChemBase ID: 595725
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: n1(c(ncc1)C)c1c(CNc2nc(N3CC(O)CCC3)ccn2)cccc1
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C20H24N6O/c1-15-21-10-12-26(15)18-7-3-2-5-16(18)13-23-20-22-9-8-19(24-20)25-11-4-6-17(27)14-25/h2-3,5,7-10,12,17,27H,4,6,11,13-14H2,1H3,(H,22,23,24)
• InChIKey: DUTKKGRXFOZWBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}amino)pyrimidin-4-yl]piperidin-3-ol
• IUPAC Traditional name: 1-[2-({[2-(2-methylimidazol-1-yl)phenyl]methyl}amino)pyrimidin-4-yl]piperidin-3-ol
• Synonyms: 1-(2-{[2-(2-methyl-1H-imidazol-1-yl)benzyl]amino}pyrimidin-4-yl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.493744
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.118052915
• LogD (pH = 7.4): 2.0028954
• Log P: 2.2899659
• Molar Refractivity: 118.1094 cm^3
• Polarizability: 40.193275 Å^3
• Polar Surface Area: 79.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.6
• LOG S: -4.08
• Polar Surface Area: 79.1 Å^2
• Rotatable Bonds: 5