(3-ethyl-1-{[2-(ethylamino)pyrimidin-5-yl]methyl}piperidin-3-yl)methanol

• ChemBase ID: 420054
• Molecular Formular: C15H26N4O
• Molecular Mass: 278.39314
• Monoisotopic Mass: 278.21066147
• SMILES: c1(ncc(CN2CC(CO)(CCC2)CC)cn1)NCC
• Canonical SMILES: CCNc1ncc(cn1)CN1CCCC(C1)(CC)CO
• InChI: InChI=1S/C15H26N4O/c1-3-15(12-20)6-5-7-19(11-15)10-13-8-17-14(16-4-2)18-9-13/h8-9,20H,3-7,10-12H2,1-2H3,(H,16,17,18)
• InChIKey: KALOIUUUJUMZKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-ethyl-1-{[2-(ethylamino)pyrimidin-5-yl]methyl}piperidin-3-yl)methanol
• IUPAC Traditional name: (3-ethyl-1-{[2-(ethylamino)pyrimidin-5-yl]methyl}piperidin-3-yl)methanol
• Synonyms: (3-ethyl-1-{[2-(ethylamino)-5-pyrimidinyl]methyl}-3-piperidinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.024041
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2158564
• LogD (pH = 7.4): 0.5489158
• Log P: 1.2566416
• Molar Refractivity: 83.5408 cm^3
• Polarizability: 31.347647 Å^3
• Polar Surface Area: 61.28 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: 1.14
• LOG S: -1.2
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 6