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

• ChemBase ID: 864204
• Molecular Formular: C18H20N6O
• Molecular Mass: 336.391
• Monoisotopic Mass: 336.16985929
• SMILES: n1n(cc(c1)C)CCNc1cc(C(=O)NCc2cnccc2)ncc1
• Canonical SMILES: Cc1cnn(c1)CCNc1ccnc(c1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C18H20N6O/c1-14-10-23-24(13-14)8-7-20-16-4-6-21-17(9-16)18(25)22-12-15-3-2-5-19-11-15/h2-6,9-11,13H,7-8,12H2,1H3,(H,20,21)(H,22,25)
• InChIKey: YLZZVXMIMBAIMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.5061865
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7870657
• LogD (pH = 7.4): 0.93621266
• Log P: 0.93832123
• Molar Refractivity: 108.1873 cm^3
• Polarizability: 35.713627 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.49
• LOG S: -1.62
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 7