2-{2-[1-(4-aminopyrimidin-2-yl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide

• ChemBase ID: 422167
• Molecular Formular: C14H19N7O
• Molecular Mass: 301.34696
• Monoisotopic Mass: 301.16510826
• SMILES: n1c(N2CCC(c3n(CC(=O)N)ccn3)CC2)nccc1N
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)c1nccc(n1)N
• InChI: InChI=1S/C14H19N7O/c15-11-1-4-18-14(19-11)20-6-2-10(3-7-20)13-17-5-8-21(13)9-12(16)22/h1,4-5,8,10H,2-3,6-7,9H2,(H2,16,22)(H2,15,18,19)
• InChIKey: PGYULYGVTLPKCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[1-(4-aminopyrimidin-2-yl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide
• IUPAC Traditional name: 2-{2-[1-(4-aminopyrimidin-2-yl)piperidin-4-yl]imidazol-1-yl}acetamide
• Synonyms: 2-{2-[1-(4-amino-2-pyrimidinyl)-4-piperidinyl]-1H-imidazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.45525
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.4317346
• LogD (pH = 7.4): -0.53788084
• Log P: -0.22888945
• Molar Refractivity: 84.106 cm^3
• Polarizability: 30.561684 Å^3
• Polar Surface Area: 115.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.01
• LOG S: -2.7
• Polar Surface Area: 115.95 Å^2
• Rotatable Bonds: 4