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

• ChemBase ID: 823352
• Molecular Formular: C21H26N6
• Molecular Mass: 362.47134
• Monoisotopic Mass: 362.22189486
• SMILES: n1c(N2CCC(CC2)NCCc2nc[nH]c2)cc(nc1c1ccccc1)C
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1)N1CCC(CC1)NCCc1c[nH]cn1
• InChI: InChI=1S/C21H26N6/c1-16-13-20(26-21(25-16)17-5-3-2-4-6-17)27-11-8-18(9-12-27)23-10-7-19-14-22-15-24-19/h2-6,13-15,18,23H,7-12H2,1H3,(H,22,24)
• InChIKey: HSUVKJLNBGPHEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.453819
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8031242
• LogD (pH = 7.4): 0.43838742
• Log P: 2.9437191
• Molar Refractivity: 119.368 cm^3
• Polarizability: 41.74788 Å^3
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.81
• LOG S: -2.38
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 6