2-(2H-1,3-benzodioxol-5-yl)-N-{imidazo[1,2-a]pyrazin-3-ylmethyl}acetamide

• ChemBase ID: 423851
• Molecular Formular: C16H14N4O3
• Molecular Mass: 310.30736
• Monoisotopic Mass: 310.10659033
• SMILES: n12c(ncc1CNC(=O)Cc1cc3c(OCO3)cc1)cncc2
• Canonical SMILES: O=C(Cc1ccc2c(c1)OCO2)NCc1cnc2n1ccnc2
• InChI: InChI=1S/C16H14N4O3/c21-16(6-11-1-2-13-14(5-11)23-10-22-13)19-8-12-7-18-15-9-17-3-4-20(12)15/h1-5,7,9H,6,8,10H2,(H,19,21)
• InChIKey: DHHTZXLQGPMQJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-N-{imidazo[1,2-a]pyrazin-3-ylmethyl}acetamide
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-N-{imidazo[1,2-a]pyrazin-3-ylmethyl}acetamide
• Synonyms: 2-(1,3-benzodioxol-5-yl)-N-(imidazo[1,2-a]pyrazin-3-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.592272
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.13777176
• LogD (pH = 7.4): -0.13595678
• Log P: -0.13593355
• Molar Refractivity: 82.063 cm^3
• Polarizability: 31.2218 Å^3
• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.14
• LOG S: -2.65
• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 4