2-{[4-methyl-1-(3-methylpyrazin-2-yl)-1H-1,3-benzodiazol-2-yl]methoxy}acetic acid

• ChemBase ID: 700924
• Molecular Formular: C16H16N4O3
• Molecular Mass: 312.32324
• Monoisotopic Mass: 312.12224039
• SMILES: n1(c(nc2c1cccc2C)COCC(=O)O)c1nccnc1C
• Canonical SMILES: OC(=O)COCc1nc2c(n1c1nccnc1C)cccc2C
• InChI: InChI=1S/C16H16N4O3/c1-10-4-3-5-12-15(10)19-13(8-23-9-14(21)22)20(12)16-11(2)17-6-7-18-16/h3-7H,8-9H2,1-2H3,(H,21,22)
• InChIKey: MRJOJFVSXKPTGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-methyl-1-(3-methylpyrazin-2-yl)-1H-1,3-benzodiazol-2-yl]methoxy}acetic acid
• IUPAC Traditional name: {[4-methyl-1-(3-methylpyrazin-2-yl)-1,3-benzodiazol-2-yl]methoxy}acetic acid
• Synonyms: {[4-methyl-1-(3-methylpyrazin-2-yl)-1H-benzimidazol-2-yl]methoxy}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5833657
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.45886654
• LogD (pH = 7.4): -1.9333605
• Log P: 0.38309368
• Molar Refractivity: 92.5732 cm^3
• Polarizability: 32.71907 Å^3
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.8
• LOG S: -2.62
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 5