6-[3-(2-methylphenyl)piperidin-1-yl]pyrimidin-4-amine

• ChemBase ID: 539287
• Molecular Formular: C16H20N4
• Molecular Mass: 268.3568
• Monoisotopic Mass: 268.16879666
• SMILES: c1(N2CC(c3c(C)cccc3)CCC2)cc(ncn1)N
• Canonical SMILES: Nc1ncnc(c1)N1CCCC(C1)c1ccccc1C
• InChI: InChI=1S/C16H20N4/c1-12-5-2-3-7-14(12)13-6-4-8-20(10-13)16-9-15(17)18-11-19-16/h2-3,5,7,9,11,13H,4,6,8,10H2,1H3,(H2,17,18,19)
• InChIKey: LECFTGQOJNXTBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(2-methylphenyl)piperidin-1-yl]pyrimidin-4-amine
• IUPAC Traditional name: 6-[3-(2-methylphenyl)piperidin-1-yl]pyrimidin-4-amine
• Synonyms: 6-[3-(2-methylphenyl)-1-piperidinyl]-4-pyrimidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8440233
• LogD (pH = 7.4): 3.164719
• Log P: 3.3803327
• Molar Refractivity: 84.2281 cm^3
• Polarizability: 30.572802 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: 3.26
• LOG S: -3.94
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 2