N-{[4-(dimethylamino)-1-ethylpiperidin-4-yl]methyl}-4-methylpyrimidin-2-amine

• ChemBase ID: 660978
• Molecular Formular: C15H27N5
• Molecular Mass: 277.40838
• Monoisotopic Mass: 277.22664589
• SMILES: c1(nc(ccn1)C)NCC1(CCN(CC1)CC)N(C)C
• Canonical SMILES: CCN1CCC(CC1)(CNc1nccc(n1)C)N(C)C
• InChI: InChI=1S/C15H27N5/c1-5-20-10-7-15(8-11-20,19(3)4)12-17-14-16-9-6-13(2)18-14/h6,9H,5,7-8,10-12H2,1-4H3,(H,16,17,18)
• InChIKey: MXZDUVPRSBQZJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(dimethylamino)-1-ethylpiperidin-4-yl]methyl}-4-methylpyrimidin-2-amine
• IUPAC Traditional name: N-{[4-(dimethylamino)-1-ethylpiperidin-4-yl]methyl}-4-methylpyrimidin-2-amine
• Synonyms: N-{[4-(dimethylamino)-1-ethylpiperidin-4-yl]methyl}-4-methylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.153986
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.4573207
• LogD (pH = 7.4): -1.9121337
• Log P: 0.65869707
• Molar Refractivity: 85.562 cm^3
• Polarizability: 32.185673 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.93
• LOG S: -1.86
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 5