5-ethyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrimidin-2-amine

• ChemBase ID: 709336
• Molecular Formular: C17H23N5
• Molecular Mass: 297.39802
• Monoisotopic Mass: 297.19534576
• SMILES: c1(ncc(cn1)CC)NC1CCN(Cc2ncccc2)CC1
• Canonical SMILES: CCc1cnc(nc1)NC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C17H23N5/c1-2-14-11-19-17(20-12-14)21-15-6-9-22(10-7-15)13-16-5-3-4-8-18-16/h3-5,8,11-12,15H,2,6-7,9-10,13H2,1H3,(H,19,20,21)
• InChIKey: KSUIODJMGWPREZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrimidin-2-amine
• IUPAC Traditional name: 5-ethyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrimidin-2-amine
• Synonyms: 5-ethyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.766772
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.15050437
• LogD (pH = 7.4): 1.5917304
• Log P: 1.7743684
• Molar Refractivity: 89.8889 cm^3
• Polarizability: 33.827354 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.74
• LOG S: -0.55
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 5