4-(3-methyl-3-phenylpiperidin-1-yl)pyrimidin-2-amine

• ChemBase ID: 844976
• Molecular Formular: C16H20N4
• Molecular Mass: 268.3568
• Monoisotopic Mass: 268.16879666
• SMILES: n1c(N2CC(c3ccccc3)(CCC2)C)ccnc1N
• Canonical SMILES: Nc1nccc(n1)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C16H20N4/c1-16(13-6-3-2-4-7-13)9-5-11-20(12-16)14-8-10-18-15(17)19-14/h2-4,6-8,10H,5,9,11-12H2,1H3,(H2,17,18,19)
• InChIKey: KNFYSUJDUTVKEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methyl-3-phenylpiperidin-1-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-(3-methyl-3-phenylpiperidin-1-yl)pyrimidin-2-amine
• Synonyms: 4-(3-methyl-3-phenylpiperidin-1-yl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.830124
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0145545
• LogD (pH = 7.4): 3.0835404
• Log P: 3.3292408
• Molar Refractivity: 83.2175 cm^3
• Polarizability: 30.654617 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.37
• LOG S: -4.15
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 2