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

• ChemBase ID: 666642
• Molecular Formular: C14H24N4O
• Molecular Mass: 264.36656
• Monoisotopic Mass: 264.19501141
• SMILES: n1c(N2CC(O)(CCC2)CC)nccc1N(CC)C
• Canonical SMILES: CCN(c1ccnc(n1)N1CCCC(C1)(O)CC)C
• InChI: InChI=1S/C14H24N4O/c1-4-14(19)8-6-10-18(11-14)13-15-9-7-12(16-13)17(3)5-2/h7,9,19H,4-6,8,10-11H2,1-3H3
• InChIKey: PCOCPEXCVBKSDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.400197
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3103368
• LogD (pH = 7.4): 2.3534951
• Log P: 2.4744363
• Molar Refractivity: 79.2533 cm^3
• Polarizability: 29.120687 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.82
• LOG S: -3.54
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 4