1-(2-{[(2-ethoxypyridin-3-yl)methyl]amino}pyrimidin-4-yl)piperidin-3-ol

• ChemBase ID: 483245
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: n1c(N2CC(O)CCC2)ccnc1NCc1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1CNc1nccc(n1)N1CCCC(C1)O
• InChI: InChI=1S/C17H23N5O2/c1-2-24-16-13(5-3-8-18-16)11-20-17-19-9-7-15(21-17)22-10-4-6-14(23)12-22/h3,5,7-9,14,23H,2,4,6,10-12H2,1H3,(H,19,20,21)
• InChIKey: ABPJIOGVABIOSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[(2-ethoxypyridin-3-yl)methyl]amino}pyrimidin-4-yl)piperidin-3-ol
• IUPAC Traditional name: 1-(2-{[(2-ethoxypyridin-3-yl)methyl]amino}pyrimidin-4-yl)piperidin-3-ol
• Synonyms: 1-(2-{[(2-ethoxypyridin-3-yl)methyl]amino}pyrimidin-4-yl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.436671
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.7591177
• LogD (pH = 7.4): 1.8264295
• Log P: 1.9796585
• Molar Refractivity: 95.0887 cm^3
• Polarizability: 34.824375 Å^3
• Polar Surface Area: 83.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.45
• LOG S: -3.69
• Polar Surface Area: 83.4 Å^2
• Rotatable Bonds: 6