2-[2-(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-3-yl)-1H-imidazol-1-yl]acetamide

• ChemBase ID: 778444
• Molecular Formular: C16H19N7O
• Molecular Mass: 325.36836
• Monoisotopic Mass: 325.16510826
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC(c2n(CC(=O)N)ccn2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C16H19N7O/c17-13(24)9-23-7-5-19-15(23)11-2-1-6-22(8-11)16-12-3-4-18-14(12)20-10-21-16/h3-5,7,10-11H,1-2,6,8-9H2,(H2,17,24)(H,18,20,21)
• InChIKey: QGTYXHZEFWUREO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-3-yl)-1H-imidazol-1-yl]acetamide
• IUPAC Traditional name: 2-[2-(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-3-yl)imidazol-1-yl]acetamide
• Synonyms: 2-{2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-piperidinyl]-1H-imidazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.558798
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8629129
• LogD (pH = 7.4): 0.25200015
• Log P: 0.543382
• Molar Refractivity: 90.3447 cm^3
• Polarizability: 33.936745 Å^3
• Polar Surface Area: 105.72 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: -0.57
• LOG S: -2.4
• Polar Surface Area: 105.72 Å^2
• Rotatable Bonds: 4