[2-(propan-2-yloxy)-5-({[1-(pyrimidin-2-yl)piperidin-3-yl]amino}methyl)phenyl]methanol

• ChemBase ID: 829461
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: N1(c2ncccn2)CC(NCc2cc(c(OC(C)C)cc2)CO)CCC1
• Canonical SMILES: OCc1cc(CNC2CCCN(C2)c2ncccn2)ccc1OC(C)C
• InChI: InChI=1S/C20H28N4O2/c1-15(2)26-19-7-6-16(11-17(19)14-25)12-23-18-5-3-10-24(13-18)20-21-8-4-9-22-20/h4,6-9,11,15,18,23,25H,3,5,10,12-14H2,1-2H3
• InChIKey: NMSRRSZHACJOJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(propan-2-yloxy)-5-({[1-(pyrimidin-2-yl)piperidin-3-yl]amino}methyl)phenyl]methanol
• IUPAC Traditional name: [2-isopropoxy-5-({[1-(pyrimidin-2-yl)piperidin-3-yl]amino}methyl)phenyl]methanol
• Synonyms: [2-isopropoxy-5-({[1-(2-pyrimidinyl)-3-piperidinyl]amino}methyl)phenyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6718645
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.6086533
• LogD (pH = 7.4): 0.6932998
• Log P: 2.5105615
• Molar Refractivity: 104.0916 cm^3
• Polarizability: 39.770905 Å^3
• Polar Surface Area: 70.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.34
• LOG S: -4.15
• Polar Surface Area: 70.51 Å^2
• Rotatable Bonds: 6