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

• ChemBase ID: 781062
• Molecular Formular: C18H24N4
• Molecular Mass: 296.40996
• Monoisotopic Mass: 296.20009679
• SMILES: n1c(N2CC(CCc3ccccc3)CCC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCCC(C1)CCc1ccccc1
• InChI: InChI=1S/C18H24N4/c1-14-12-17(21-18(19)20-14)22-11-5-8-16(13-22)10-9-15-6-3-2-4-7-15/h2-4,6-7,12,16H,5,8-11,13H2,1H3,(H2,19,20,21)
• InChIKey: QPLOYUPTZGQIAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.022396
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1295042
• LogD (pH = 7.4): 3.26521
• Log P: 3.9717474
• Molar Refractivity: 92.6129 cm^3
• Polarizability: 34.266705 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.26
• LOG S: -5.0
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 4