4-{[(S)-carboxy(phenyl)methyl]amino}pyrimidine-5-carboxylic acid

• ChemBase ID: 834578
• Molecular Formular: C13H11N3O4
• Molecular Mass: 273.24414
• Monoisotopic Mass: 273.07495585
• SMILES: c1(N[C@H](C(=O)O)c2ccccc2)c(C(=O)O)cncn1
• Canonical SMILES: OC(=O)[C@H](c1ccccc1)Nc1ncncc1C(=O)O
• InChI: InChI=1S/C13H11N3O4/c17-12(18)9-6-14-7-15-11(9)16-10(13(19)20)8-4-2-1-3-5-8/h1-7,10H,(H,17,18)(H,19,20)(H,14,15,16)/t10-/m0/s1
• InChIKey: SKEJKDOMADAPOM-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(S)-carboxy(phenyl)methyl]amino}pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 4-{[(S)-carboxy(phenyl)methyl]amino}pyrimidine-5-carboxylic acid
• Synonyms: 4-{[(S)-carboxy(phenyl)methyl]amino}pyrimidine-5-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.3533173
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.953017
• LogD (pH = 7.4): -4.538969
• Log P: 0.44655043
• Molar Refractivity: 70.9283 cm^3
• Polarizability: 25.89354 Å^3
• Polar Surface Area: 112.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 2.73
• LOG S: -1.7
• Polar Surface Area: 112.41 Å^2
• Rotatable Bonds: 5