3-methoxy-5-{[(5-methylpyrazin-2-yl)methyl]carbamoyl}benzoic acid

• ChemBase ID: 673632
• Molecular Formular: C15H15N3O4
• Molecular Mass: 301.2973
• Monoisotopic Mass: 301.10625598
• SMILES: C(=O)(c1cc(C(=O)O)cc(c1)OC)NCc1ncc(nc1)C
• Canonical SMILES: COc1cc(cc(c1)C(=O)O)C(=O)NCc1ncc(nc1)C
• InChI: InChI=1S/C15H15N3O4/c1-9-6-17-12(7-16-9)8-18-14(19)10-3-11(15(20)21)5-13(4-10)22-2/h3-7H,8H2,1-2H3,(H,18,19)(H,20,21)
• InChIKey: BYEPRBJLOKKIGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-5-{[(5-methylpyrazin-2-yl)methyl]carbamoyl}benzoic acid
• IUPAC Traditional name: 3-methoxy-5-{[(5-methylpyrazin-2-yl)methyl]carbamoyl}benzoic acid
• Synonyms: 3-methoxy-5-({[(5-methylpyrazin-2-yl)methyl]amino}carbonyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6481605
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8005102
• LogD (pH = 7.4): -3.2765887
• Log P: 0.049444143
• Molar Refractivity: 78.1206 cm^3
• Polarizability: 29.48457 Å^3
• Polar Surface Area: 101.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.71
• LOG S: -2.0
• Polar Surface Area: 101.41 Å^2
• Rotatable Bonds: 5