2,4-dimethyl-5-({2-[(pyridin-3-yl)amino]ethyl}carbamoyl)-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 664507
• Molecular Formular: C15H18N4O3
• Molecular Mass: 302.32842
• Monoisotopic Mass: 302.13789046
• SMILES: c1(c(c([nH]c1C)C(=O)NCCNc1cnccc1)C)C(=O)O
• Canonical SMILES: O=C(c1[nH]c(c(c1C)C(=O)O)C)NCCNc1cccnc1
• InChI: InChI=1S/C15H18N4O3/c1-9-12(15(21)22)10(2)19-13(9)14(20)18-7-6-17-11-4-3-5-16-8-11/h3-5,8,17,19H,6-7H2,1-2H3,(H,18,20)(H,21,22)
• InChIKey: IEIJJDXBYWTZBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl-5-({2-[(pyridin-3-yl)amino]ethyl}carbamoyl)-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 2,4-dimethyl-5-{[2-(pyridin-3-ylamino)ethyl]carbamoyl}-1H-pyrrole-3-carboxylic acid
• Synonyms: 2,4-dimethyl-5-({[2-(pyridin-3-ylamino)ethyl]amino}carbonyl)-1H-pyrrole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.151789
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.9886109
• LogD (pH = 7.4): -2.451423
• Log P: -0.6932492
• Molar Refractivity: 84.2424 cm^3
• Polarizability: 30.309727 Å^3
• Polar Surface Area: 107.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.58
• LOG S: -1.9
• Polar Surface Area: 107.11 Å^2
• Rotatable Bonds: 6