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

• ChemBase ID: 676879
• Molecular Formular: C13H18N6
• Molecular Mass: 258.32222
• Monoisotopic Mass: 258.15929461
• SMILES: n1c(N2CCC(c3ncc[nH]3)CC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C13H18N6/c1-9-8-11(18-13(14)17-9)19-6-2-10(3-7-19)12-15-4-5-16-12/h4-5,8,10H,2-3,6-7H2,1H3,(H,15,16)(H2,14,17,18)
• InChIKey: XBRGOISXZJROFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.589412
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8236297
• LogD (pH = 7.4): 0.113057435
• Log P: 1.007764
• Molar Refractivity: 75.894 cm^3
• Polarizability: 27.396633 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.49
• LOG S: -1.5
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 2