4-({2-[(pyridin-3-yl)amino]ethyl}amino)pyrimidine-5-carboxylic acid

• ChemBase ID: 579071
• Molecular Formular: C12H13N5O2
• Molecular Mass: 259.26392
• Monoisotopic Mass: 259.10692468
• SMILES: c1(c(ncnc1)NCCNc1cnccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cncnc1NCCNc1cccnc1
• InChI: InChI=1S/C12H13N5O2/c18-12(19)10-7-14-8-17-11(10)16-5-4-15-9-2-1-3-13-6-9/h1-3,6-8,15H,4-5H2,(H,18,19)(H,14,16,17)
• InChIKey: PDDFGGFUZPUXCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({2-[(pyridin-3-yl)amino]ethyl}amino)pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 4-{[2-(pyridin-3-ylamino)ethyl]amino}pyrimidine-5-carboxylic acid
• Synonyms: 4-{[2-(pyridin-3-ylamino)ethyl]amino}pyrimidine-5-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.5247722
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.9505714
• LogD (pH = 7.4): -2.186511
• Log P: -1.083557
• Molar Refractivity: 72.6117 cm^3
• Polarizability: 25.581537 Å^3
• Polar Surface Area: 100.03 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: 1.18
• LOG S: -1.57
• Polar Surface Area: 100.03 Å^2
• Rotatable Bonds: 6