5-hydroxy-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}pyrazine-2-carboxamide

• ChemBase ID: 703584
• Molecular Formular: C13H15N5O2
• Molecular Mass: 273.2905
• Monoisotopic Mass: 273.12257475
• SMILES: c1(ncc(nc1)O)C(=O)NCCNc1c(cncc1)C
• Canonical SMILES: Oc1cnc(cn1)C(=O)NCCNc1ccncc1C
• InChI: InChI=1S/C13H15N5O2/c1-9-6-14-3-2-10(9)15-4-5-16-13(20)11-7-18-12(19)8-17-11/h2-3,6-8H,4-5H2,1H3,(H,14,15)(H,16,20)(H,18,19)
• InChIKey: CKROUHCALCHTHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}pyrazine-2-carboxamide
• IUPAC Traditional name: 5-hydroxy-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}pyrazine-2-carboxamide
• Synonyms: 5-hydroxy-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.832266
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.1254016
• LogD (pH = 7.4): -1.0750808
• Log P: -0.5713342
• Molar Refractivity: 74.8088 cm^3
• Polarizability: 27.31659 Å^3
• Polar Surface Area: 100.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.39
• LOG S: -1.53
• Polar Surface Area: 100.03 Å^2
• Rotatable Bonds: 5