N-[3,3-dimethyl-1-(pyridin-3-yl)butyl]-1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-amine

• ChemBase ID: 445740
• Molecular Formular: C23H35N5
• Molecular Mass: 381.5575
• Monoisotopic Mass: 381.28924615
• SMILES: c1(nc(ncc1CC)C)N1CCC(NC(c2cnccc2)CC(C)(C)C)CC1
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)NC(c1cccnc1)CC(C)(C)C)C
• InChI: InChI=1S/C23H35N5/c1-6-18-16-25-17(2)26-22(18)28-12-9-20(10-13-28)27-21(14-23(3,4)5)19-8-7-11-24-15-19/h7-8,11,15-16,20-21,27H,6,9-10,12-14H2,1-5H3
• InChIKey: BPRUKUOFINJDNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3,3-dimethyl-1-(pyridin-3-yl)butyl]-1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-amine
• IUPAC Traditional name: N-[3,3-dimethyl-1-(pyridin-3-yl)butyl]-1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-amine
• Synonyms: N-(3,3-dimethyl-1-pyridin-3-ylbutyl)-1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• Polarizability: 44.810017 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4507102
• LogD (pH = 7.4): 2.1498501
• Log P: 4.4148865
• Molar Refractivity: 116.9106 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1
• Log P: 3.69
• LOG S: -2.83