4-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]pyrimidin-2-amine

• ChemBase ID: 626458
• Molecular Formular: C13H18N6
• Molecular Mass: 258.32222
• Monoisotopic Mass: 258.15929461
• SMILES: n1c(nccc1C1CCN(Cc2ncc[nH]2)CC1)N
• Canonical SMILES: Nc1nccc(n1)C1CCN(CC1)Cc1ncc[nH]1
• InChI: InChI=1S/C13H18N6/c14-13-17-4-1-11(18-13)10-2-7-19(8-3-10)9-12-15-5-6-16-12/h1,4-6,10H,2-3,7-9H2,(H,15,16)(H2,14,17,18)
• InChIKey: SALZSMPYVYXDAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]pyrimidin-2-amine
• IUPAC Traditional name: 4-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]pyrimidin-2-amine
• Synonyms: 4-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618458
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2051923
• LogD (pH = 7.4): 0.044157576
• Log P: 0.19676107
• Molar Refractivity: 74.5809 cm^3
• Polarizability: 27.856535 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.48
• LOG S: -0.98
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 3