N-ethyl-5-{[methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl}pyrimidin-2-amine

• ChemBase ID: 689850
• Molecular Formular: C17H31N5
• Molecular Mass: 305.46154
• Monoisotopic Mass: 305.25794602
• SMILES: N1C(CC(N(Cc2cnc(nc2)NCC)C)CC1(C)C)(C)C
• Canonical SMILES: CCNc1ncc(cn1)CN(C1CC(C)(C)NC(C1)(C)C)C
• InChI: InChI=1S/C17H31N5/c1-7-18-15-19-10-13(11-20-15)12-22(6)14-8-16(2,3)21-17(4,5)9-14/h10-11,14,21H,7-9,12H2,1-6H3,(H,18,19,20)
• InChIKey: IZZJOOPBVCGDOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-5-{[methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl}pyrimidin-2-amine
• IUPAC Traditional name: N-ethyl-5-{[methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl}pyrimidin-2-amine
• Synonyms: N-ethyl-5-{[methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.007004
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.50877
• LogD (pH = 7.4): -1.6438085
• Log P: 1.537566
• Molar Refractivity: 94.4238 cm^3
• Polarizability: 35.94905 Å^3
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.78
• LOG S: -2.79
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 5