2-{2-[1-({4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide

• ChemBase ID: 662693
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: n12c(nc(cc1=O)CN1CC(c3n(CC(=O)N)ccn3)CCC1)cccc2
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)Cc1cc(=O)n2c(n1)cccc2
• InChI: InChI=1S/C19H22N6O2/c20-16(26)13-24-9-6-21-19(24)14-4-3-7-23(11-14)12-15-10-18(27)25-8-2-1-5-17(25)22-15/h1-2,5-6,8-10,14H,3-4,7,11-13H2,(H2,20,26)
• InChIKey: RZXSJIRIFCWOSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[1-({4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide
• IUPAC Traditional name: 2-{2-[1-({4-oxopyrido[1,2-a]pyrimidin-2-yl}methyl)piperidin-3-yl]imidazol-1-yl}acetamide
• Synonyms: 2-(2-{1-[(4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]-3-piperidinyl}-1H-imidazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.800163
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.0806348
• LogD (pH = 7.4): -1.0354213
• Log P: -0.27310336
• Molar Refractivity: 103.8599 cm^3
• Polarizability: 38.308132 Å^3
• Polar Surface Area: 96.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.21
• LOG S: -3.0
• Polar Surface Area: 98.52 Å^2
• Rotatable Bonds: 5