N-[2-(1-benzylpiperidin-2-yl)ethyl]pyrimidin-4-amine

• ChemBase ID: 529759
• Molecular Formular: C18H24N4
• Molecular Mass: 296.40996
• Monoisotopic Mass: 296.20009679
• SMILES: N1(Cc2ccccc2)C(CCNc2ncncc2)CCCC1
• Canonical SMILES: c1ccc(cc1)CN1CCCCC1CCNc1ccncn1
• InChI: InChI=1S/C18H24N4/c1-2-6-16(7-3-1)14-22-13-5-4-8-17(22)9-12-20-18-10-11-19-15-21-18/h1-3,6-7,10-11,15,17H,4-5,8-9,12-14H2,(H,19,20,21)
• InChIKey: SIPFNWJLQRVBGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-benzylpiperidin-2-yl)ethyl]pyrimidin-4-amine
• IUPAC Traditional name: N-[2-(1-benzylpiperidin-2-yl)ethyl]pyrimidin-4-amine
• Synonyms: N-[2-(1-benzylpiperidin-2-yl)ethyl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6848303
• LogD (pH = 7.4): 0.9575563
• Log P: 2.8301816
• Molar Refractivity: 92.5389 cm^3
• Polarizability: 34.817837 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.22
• LOG S: -2.71
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 6