N-ethyl-5-{[methyl({[1-(piperidin-1-yl)cyclohexyl]methyl})amino]methyl}pyrimidin-2-amine

• ChemBase ID: 779637
• Molecular Formular: C20H35N5
• Molecular Mass: 345.5254
• Monoisotopic Mass: 345.28924615
• SMILES: C1(N2CCCCC2)(CN(Cc2cnc(nc2)NCC)C)CCCCC1
• Canonical SMILES: CCNc1ncc(cn1)CN(CC1(CCCCC1)N1CCCCC1)C
• InChI: InChI=1S/C20H35N5/c1-3-21-19-22-14-18(15-23-19)16-24(2)17-20(10-6-4-7-11-20)25-12-8-5-9-13-25/h14-15H,3-13,16-17H2,1-2H3,(H,21,22,23)
• InChIKey: JQIHXOLAIXYFJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-5-{[methyl({[1-(piperidin-1-yl)cyclohexyl]methyl})amino]methyl}pyrimidin-2-amine
• IUPAC Traditional name: N-ethyl-5-{[methyl({[1-(piperidin-1-yl)cyclohexyl]methyl})amino]methyl}pyrimidin-2-amine
• Synonyms: N-ethyl-5-[(methyl{[1-(1-piperidinyl)cyclohexyl]methyl}amino)methyl]-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.007013
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6289469
• LogD (pH = 7.4): 0.15870388
• Log P: 3.0915542
• Molar Refractivity: 107.2183 cm^3
• Polarizability: 40.74848 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.68
• LOG S: -3.85
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 7