dimethyl({2-[6-(piperidin-1-yl)pyrimidin-4-yl]phenyl}methyl)amine

• ChemBase ID: 559654
• Molecular Formular: C18H24N4
• Molecular Mass: 296.40996
• Monoisotopic Mass: 296.20009679
• SMILES: c1(cc(c2c(CN(C)C)cccc2)ncn1)N1CCCCC1
• Canonical SMILES: CN(Cc1ccccc1c1ncnc(c1)N1CCCCC1)C
• InChI: InChI=1S/C18H24N4/c1-21(2)13-15-8-4-5-9-16(15)17-12-18(20-14-19-17)22-10-6-3-7-11-22/h4-5,8-9,12,14H,3,6-7,10-11,13H2,1-2H3
• InChIKey: ZXRWWYCYBKDQDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({2-[6-(piperidin-1-yl)pyrimidin-4-yl]phenyl}methyl)amine
• IUPAC Traditional name: dimethyl({2-[6-(piperidin-1-yl)pyrimidin-4-yl]phenyl}methyl)amine
• Synonyms: N,N-dimethyl-1-[2-(6-piperidin-1-ylpyrimidin-4-yl)phenyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.24824643
• LogD (pH = 7.4): 1.6889156
• Log P: 3.5770755
• Molar Refractivity: 92.9133 cm^3
• Polarizability: 36.217957 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.9
• LOG S: -2.83
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4