1-ethyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 460971
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(nn(cc1)CC)C(=O)NCc1c(N(CCc2ncccc2)C)nccc1
• Canonical SMILES: CCn1ccc(n1)C(=O)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C20H24N6O/c1-3-26-14-10-18(24-26)20(27)23-15-16-7-6-12-22-19(16)25(2)13-9-17-8-4-5-11-21-17/h4-8,10-12,14H,3,9,13,15H2,1-2H3,(H,23,27)
• InChIKey: LPWICGNLSCKBGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.102975
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2878195
• LogD (pH = 7.4): 2.222261
• Log P: 2.252668
• Molar Refractivity: 117.1438 cm^3
• Polarizability: 39.40004 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: 1.02
• LOG S: -1.43
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 8