[3-(2-methoxyethyl)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidin-3-yl]methanol

• ChemBase ID: 773606
• Molecular Formular: C15H26N4O2
• Molecular Mass: 294.39254
• Monoisotopic Mass: 294.20557609
• SMILES: c1(nc(cc(n1)C)NC)N1CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)c1nc(C)cc(n1)NC
• InChI: InChI=1S/C15H26N4O2/c1-12-9-13(16-2)18-14(17-12)19-7-4-5-15(10-19,11-20)6-8-21-3/h9,20H,4-8,10-11H2,1-3H3,(H,16,17,18)
• InChIKey: VFZIYXQYLRFYHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2-methoxyethyl)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidin-3-yl]methanol
• IUPAC Traditional name: [3-(2-methoxyethyl)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidin-3-yl]methanol
• Synonyms: {3-(2-methoxyethyl)-1-[4-methyl-6-(methylamino)-2-pyrimidinyl]-3-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.066479
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.78190285
• LogD (pH = 7.4): 0.47279656
• Log P: 0.99875635
• Molar Refractivity: 86.263 cm^3
• Polarizability: 31.590694 Å^3
• Polar Surface Area: 70.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.24
• LOG S: -3.26
• Polar Surface Area: 70.51 Å^2
• Rotatable Bonds: 6