4-{[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide

• ChemBase ID: 581122
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: n1[nH]c(c(c1C)CCNc1cc(C(=O)NCc2cnccc2)ncc1)C
• Canonical SMILES: O=C(c1nccc(c1)NCCc1c(C)n[nH]c1C)NCc1cccnc1
• InChI: InChI=1S/C19H22N6O/c1-13-17(14(2)25-24-13)6-9-21-16-5-8-22-18(10-16)19(26)23-12-15-4-3-7-20-11-15/h3-5,7-8,10-11H,6,9,12H2,1-2H3,(H,21,22)(H,23,26)(H,24,25)
• InChIKey: IKZHHULMDUJZLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
• IUPAC Traditional name: 4-{[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
• Synonyms: 4-{[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}-N-(3-pyridinylmethyl)-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.499962
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.68690234
• LogD (pH = 7.4): 0.8413867
• Log P: 0.8435687
• Molar Refractivity: 102.9499 cm^3
• Polarizability: 37.47386 Å^3
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.2
• LOG S: -2.33
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 7