2-{2-[1-(4,6-dimethoxypyrimidin-2-yl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide

• ChemBase ID: 694140
• Molecular Formular: C16H22N6O3
• Molecular Mass: 346.38428
• Monoisotopic Mass: 346.17533859
• SMILES: c1(nc(cc(n1)OC)OC)N1CCC(c2n(CC(=O)N)ccn2)CC1
• Canonical SMILES: COc1cc(OC)nc(n1)N1CCC(CC1)c1nccn1CC(=O)N
• InChI: InChI=1S/C16H22N6O3/c1-24-13-9-14(25-2)20-16(19-13)21-6-3-11(4-7-21)15-18-5-8-22(15)10-12(17)23/h5,8-9,11H,3-4,6-7,10H2,1-2H3,(H2,17,23)
• InChIKey: IZRFFRJRZWQVHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[1-(4,6-dimethoxypyrimidin-2-yl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide
• IUPAC Traditional name: 2-{2-[1-(4,6-dimethoxypyrimidin-2-yl)piperidin-4-yl]imidazol-1-yl}acetamide
• Synonyms: 2-{2-[1-(4,6-dimethoxy-2-pyrimidinyl)-4-piperidinyl]-1H-imidazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.429913
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.08577534
• LogD (pH = 7.4): 0.75833315
• Log P: 0.8791515
• Molar Refractivity: 92.6455 cm^3
• Polarizability: 34.503197 Å^3
• Polar Surface Area: 108.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.43
• LOG S: -2.95
• Polar Surface Area: 108.39 Å^2
• Rotatable Bonds: 6