1-(2,3-dimethoxybenzoyl)-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid

• ChemBase ID: 850204
• Molecular Formular: C18H20N4O5
• Molecular Mass: 372.3752
• Monoisotopic Mass: 372.14336976
• SMILES: N1(C(=O)c2c(c(OC)ccc2)OC)C(CN(c2ncccn2)CC1)C(=O)O
• Canonical SMILES: COc1cccc(c1OC)C(=O)N1CCN(CC1C(=O)O)c1ncccn1
• InChI: InChI=1S/C18H20N4O5/c1-26-14-6-3-5-12(15(14)27-2)16(23)22-10-9-21(11-13(22)17(24)25)18-19-7-4-8-20-18/h3-8,13H,9-11H2,1-2H3,(H,24,25)
• InChIKey: TVUOFVABAKJADY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dimethoxybenzoyl)-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid
• IUPAC Traditional name: 1-(2,3-dimethoxybenzoyl)-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid
• Synonyms: 1-(2,3-dimethoxybenzoyl)-4-pyrimidin-2-ylpiperazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.6902707
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -1.2087647
• LogD (pH = 7.4): -2.3179314
• Log P: 0.43516338
• Molar Refractivity: 96.845 cm^3
• Polarizability: 36.249653 Å^3
• Polar Surface Area: 105.09 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: 1.53
• LOG S: -3.22
• Polar Surface Area: 105.09 Å^2
• Rotatable Bonds: 5