9-{[2-(benzylamino)pyrimidin-5-yl]methyl}-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase ID: 719924
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(ncc(CN2CCC3(CC2)OCCCC3O)cn1)NCc1ccccc1
• Canonical SMILES: OC1CCCOC21CCN(CC2)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C21H28N4O2/c26-19-7-4-12-27-21(19)8-10-25(11-9-21)16-18-14-23-20(24-15-18)22-13-17-5-2-1-3-6-17/h1-3,5-6,14-15,19,26H,4,7-13,16H2,(H,22,23,24)
• InChIKey: IDDUJHFQXJYCIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-{[2-(benzylamino)pyrimidin-5-yl]methyl}-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC Traditional name: 9-{[2-(benzylamino)pyrimidin-5-yl]methyl}-1-oxa-9-azaspiro[5.5]undecan-5-ol
• Synonyms: 9-{[2-(benzylamino)pyrimidin-5-yl]methyl}-1-oxa-9-azaspiro[5.5]undecan-5-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8963785
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.59319496
• LogD (pH = 7.4): 1.093001
• Log P: 1.5275868
• Molar Refractivity: 107.886 cm^3
• Polarizability: 40.90387 Å^3
• Polar Surface Area: 70.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.2
• LOG S: -3.61
• Polar Surface Area: 70.51 Å^2
• Rotatable Bonds: 5