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

• ChemBase ID: 558848
• Molecular Formular: C17H28N4O2
• Molecular Mass: 320.42982
• Monoisotopic Mass: 320.22122616
• SMILES: c1(ncc(CN2CCC3(CC2)OCCCC3O)cn1)NC(C)C
• Canonical SMILES: CC(Nc1ncc(cn1)CN1CCC2(CC1)OCCCC2O)C
• InChI: InChI=1S/C17H28N4O2/c1-13(2)20-16-18-10-14(11-19-16)12-21-7-5-17(6-8-21)15(22)4-3-9-23-17/h10-11,13,15,22H,3-9,12H2,1-2H3,(H,18,19,20)
• InChIKey: YXLGTYMUJVGPMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.973282
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5449802
• LogD (pH = 7.4): 0.14144954
• Log P: 0.57649666
• Molar Refractivity: 92.4408 cm^3
• Polarizability: 35.00117 Å^3
• Polar Surface Area: 70.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.3
• LOG S: -2.49
• Polar Surface Area: 70.51 Å^2
• Rotatable Bonds: 4