2-(4-methyl-1H-pyrazol-1-yl)-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]acetamide

• ChemBase ID: 837294
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: n1(ncc(c1)C)CC(=O)NCc1c(N(CCc2ncccc2)C)nccc1
• Canonical SMILES: O=C(Cn1ncc(c1)C)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C20H24N6O/c1-16-12-24-26(14-16)15-19(27)23-13-17-6-5-10-22-20(17)25(2)11-8-18-7-3-4-9-21-18/h3-7,9-10,12,14H,8,11,13,15H2,1-2H3,(H,23,27)
• InChIKey: IKQZREPDPFUCIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-1H-pyrazol-1-yl)-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]acetamide
• IUPAC Traditional name: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-2-(4-methylpyrazol-1-yl)acetamide
• Synonyms: 2-(4-methyl-1H-pyrazol-1-yl)-N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.785696
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.87883204
• LogD (pH = 7.4): 1.813419
• Log P: 1.8438314
• Molar Refractivity: 116.6368 cm^3
• Polarizability: 39.60837 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.18
• LOG S: -1.56
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 8