N-ethyl-5-[(3-phenylpiperidin-1-yl)methyl]pyrimidin-2-amine

• ChemBase ID: 559549
• Molecular Formular: C18H24N4
• Molecular Mass: 296.40996
• Monoisotopic Mass: 296.20009679
• SMILES: c1(ncc(CN2CC(c3ccccc3)CCC2)cn1)NCC
• Canonical SMILES: CCNc1ncc(cn1)CN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C18H24N4/c1-2-19-18-20-11-15(12-21-18)13-22-10-6-9-17(14-22)16-7-4-3-5-8-16/h3-5,7-8,11-12,17H,2,6,9-10,13-14H2,1H3,(H,19,20,21)
• InChIKey: AZHYSHXNEZAGMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-5-[(3-phenylpiperidin-1-yl)methyl]pyrimidin-2-amine
• IUPAC Traditional name: N-ethyl-5-[(3-phenylpiperidin-1-yl)methyl]pyrimidin-2-amine
• Synonyms: N-ethyl-5-[(3-phenylpiperidin-1-yl)methyl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.007002
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.15042903
• LogD (pH = 7.4): 1.5654156
• Log P: 2.8486474
• Molar Refractivity: 92.862 cm^3
• Polarizability: 34.74077 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.78
• LOG S: -2.73
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 5