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

• ChemBase ID: 564783
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: c1(c(CNC(=O)c2ncc(nc2)O)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: Oc1cnc(cn1)C(=O)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C19H20N6O2/c1-25(10-7-15-6-2-3-8-20-15)18-14(5-4-9-21-18)11-24-19(27)16-12-23-17(26)13-22-16/h2-6,8-9,12-13H,7,10-11H2,1H3,(H,23,26)(H,24,27)
• InChIKey: FGSBCMANIOQOSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.708778
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.35867366
• LogD (pH = 7.4): 1.2910429
• Log P: 1.3235472
• Molar Refractivity: 101.4724 cm^3
• Polarizability: 37.82399 Å^3
• Polar Surface Area: 104.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.94
• LOG S: -1.36
• Polar Surface Area: 104.13 Å^2
• Rotatable Bonds: 7