2-[2-(1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidin-4-yl)-1H-imidazol-1-yl]acetamide

• ChemBase ID: 403137
• Molecular Formular: C18H21N7O2
• Molecular Mass: 367.40504
• Monoisotopic Mass: 367.17567295
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CCC(c2n(CC(=O)N)ccn2)CC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)C(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C18H21N7O2/c1-12-15(25-7-2-5-21-18(25)22-12)17(27)23-8-3-13(4-9-23)16-20-6-10-24(16)11-14(19)26/h2,5-7,10,13H,3-4,8-9,11H2,1H3,(H2,19,26)
• InChIKey: VOUOJHQEYIVTAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidin-4-yl)-1H-imidazol-1-yl]acetamide
• IUPAC Traditional name: 2-[2-(1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidin-4-yl)imidazol-1-yl]acetamide
• Synonyms: 2-(2-{1-[(2-methylimidazo[1,2-a]pyrimidin-3-yl)carbonyl]-4-piperidinyl}-1H-imidazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 100.1256 cm^3
• Polarizability: 36.856968 Å^3
• Polar Surface Area: 111.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.65718
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3179977
• LogD (pH = 7.4): -1.7004484
• Log P: -1.6743277

供应商提供(Chembridge)

• Polar Surface Area: 111.41 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: -1.39
• LOG S: -2.0