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

• ChemBase ID: 717964
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: n1c(N2CCC(CC2)O)ccnc1NCc1n(ccn1)Cc1ccccc1
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)NCc1nccn1Cc1ccccc1
• InChI: InChI=1S/C20H24N6O/c27-17-7-11-25(12-8-17)18-6-9-22-20(24-18)23-14-19-21-10-13-26(19)15-16-4-2-1-3-5-16/h1-6,9-10,13,17,27H,7-8,11-12,14-15H2,(H,22,23,24)
• InChIKey: XFMGNOPLOXIKNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.57
• LOG S: -3.2
• Polar Surface Area: 79.1 Å^2
• Rotatable Bonds: 6

JChem

• H Donor: 2
• LogD (pH = 5.5): 0.14329085
• LogD (pH = 7.4): 1.6829127
• Log P: 1.8491793
• Molar Refractivity: 107.7322 cm^3
• Polarizability: 39.515995 Å^3
• Polar Surface Area: 79.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.631206
• H Acceptors: 6