2-(2H-1,3-benzodioxol-5-yl)-2-[methyl(pyrazin-2-ylmethyl)amino]acetic acid

• ChemBase ID: 461065
• Molecular Formular: C15H15N3O4
• Molecular Mass: 301.2973
• Monoisotopic Mass: 301.10625598
• SMILES: N(C(c1cc2c(OCO2)cc1)C(=O)O)(Cc1nccnc1)C
• Canonical SMILES: CN(C(c1ccc2c(c1)OCO2)C(=O)O)Cc1cnccn1
• InChI: InChI=1S/C15H15N3O4/c1-18(8-11-7-16-4-5-17-11)14(15(19)20)10-2-3-12-13(6-10)22-9-21-12/h2-7,14H,8-9H2,1H3,(H,19,20)
• InChIKey: QWDYKUHSCVZYCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-2-[methyl(pyrazin-2-ylmethyl)amino]acetic acid
• IUPAC Traditional name: 2H-1,3-benzodioxol-5-yl[methyl(pyrazin-2-ylmethyl)amino]acetic acid
• Synonyms: 1,3-benzodioxol-5-yl[methyl(pyrazin-2-ylmethyl)amino]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.1034262
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.8692309
• LogD (pH = 7.4): -2.8448136
• Log P: -1.5202335
• Molar Refractivity: 75.9741 cm^3
• Polarizability: 30.040636 Å^3
• Polar Surface Area: 84.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.31
• LOG S: -4.59
• Polar Surface Area: 84.78 Å^2
• Rotatable Bonds: 5