N-benzyl-5-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]methyl}pyrimidin-2-amine

• ChemBase ID: 397174
• Molecular Formular: C21H24N6O
• Molecular Mass: 376.45486
• Monoisotopic Mass: 376.20115942
• SMILES: c1(ncc(CN2CCC(Oc3ncccn3)CC2)cn1)NCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CNc1ncc(cn1)CN1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C21H24N6O/c1-2-5-17(6-3-1)13-24-20-25-14-18(15-26-20)16-27-11-7-19(8-12-27)28-21-22-9-4-10-23-21/h1-6,9-10,14-15,19H,7-8,11-13,16H2,(H,24,25,26)
• InChIKey: ABIFCMFLVJAQNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-5-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]methyl}pyrimidin-2-amine
• IUPAC Traditional name: N-benzyl-5-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]methyl}pyrimidin-2-amine
• Synonyms: N-benzyl-5-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]methyl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.624555
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.5718561
• LogD (pH = 7.4): 2.0618975
• Log P: 2.2746563
• Molar Refractivity: 110.6119 cm^3
• Polarizability: 41.44521 Å^3
• Polar Surface Area: 76.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.02
• LOG S: -2.66
• Polar Surface Area: 76.06 Å^2
• Rotatable Bonds: 7