N-[2-(1H-imidazol-1-yl)ethyl]-N-methyl-1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-amine

• ChemBase ID: 692783
• Molecular Formular: C22H28N6
• Molecular Mass: 376.49792
• Monoisotopic Mass: 376.23754493
• SMILES: n1c(N2CCC(CC2)N(CCn2cncc2)C)cc(nc1c1ccccc1)C
• Canonical SMILES: CN(C1CCN(CC1)c1cc(C)nc(n1)c1ccccc1)CCn1cncc1
• InChI: InChI=1S/C22H28N6/c1-18-16-21(25-22(24-18)19-6-4-3-5-7-19)28-11-8-20(9-12-28)26(2)14-15-27-13-10-23-17-27/h3-7,10,13,16-17,20H,8-9,11-12,14-15H2,1-2H3
• InChIKey: GVAJQTZHBSNUCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-1-yl)ethyl]-N-methyl-1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-amine
• IUPAC Traditional name: N-[2-(imidazol-1-yl)ethyl]-N-methyl-1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-amine
• Synonyms: N-[2-(1H-imidazol-1-yl)ethyl]-N-methyl-1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.3718518
• LogD (pH = 7.4): 1.1396214
• Log P: 3.3062577
• Molar Refractivity: 124.8586 cm^3
• Polarizability: 43.588787 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.54
• LOG S: -3.11
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 6