4-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-6-methylpyrimidin-2-amine

• ChemBase ID: 347538
• Molecular Formular: C18H26N6
• Molecular Mass: 326.43924
• Monoisotopic Mass: 326.22189486
• SMILES: n1c(N2CCC(c3n(ccn3)CC3CCC3)CC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C18H26N6/c1-13-11-16(22-18(19)21-13)23-8-5-15(6-9-23)17-20-7-10-24(17)12-14-3-2-4-14/h7,10-11,14-15H,2-6,8-9,12H2,1H3,(H2,19,21,22)
• InChIKey: XBMPTSPSFDAWSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-6-methylpyrimidin-2-amine
• IUPAC Traditional name: 4-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-6-methylpyrimidin-2-amine
• Synonyms: 4-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-6-methyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.022736
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.3407289
• LogD (pH = 7.4): 1.6115137
• Log P: 2.456586
• Molar Refractivity: 97.3337 cm^3
• Polarizability: 35.78615 Å^3
• Polar Surface Area: 72.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.19
• LOG S: -3.45
• Polar Surface Area: 72.86 Å^2
• Rotatable Bonds: 4