4-({2-[(2-chlorophenyl)formamido]ethyl}amino)pyrimidine-5-carboxylic acid

• ChemBase ID: 581771
• Molecular Formular: C14H13ClN4O3
• Molecular Mass: 320.73102
• Monoisotopic Mass: 320.06761798
• SMILES: c1(c(ncnc1)NCCNC(=O)c1c(Cl)cccc1)C(=O)O
• Canonical SMILES: O=C(c1ccccc1Cl)NCCNc1ncncc1C(=O)O
• InChI: InChI=1S/C14H13ClN4O3/c15-11-4-2-1-3-9(11)13(20)18-6-5-17-12-10(14(21)22)7-16-8-19-12/h1-4,7-8H,5-6H2,(H,18,20)(H,21,22)(H,16,17,19)
• InChIKey: OSBDNSGFCQDIKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({2-[(2-chlorophenyl)formamido]ethyl}amino)pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 4-({2-[(2-chlorophenyl)formamido]ethyl}amino)pyrimidine-5-carboxylic acid
• Synonyms: 4-({2-[(2-chlorobenzoyl)amino]ethyl}amino)pyrimidine-5-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.5252404
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.5148188
• LogD (pH = 7.4): -0.96886814
• Log P: 0.7787202
• Molar Refractivity: 83.3547 cm^3
• Polarizability: 30.128067 Å^3
• Polar Surface Area: 104.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.78
• LOG S: -3.22
• Polar Surface Area: 104.21 Å^2
• Rotatable Bonds: 6