N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-{methyl[2-(1H-pyrazol-4-yl)ethyl]amino}pyridine-3-carboxamide

• ChemBase ID: 619298
• Molecular Formular: C19H25N7O
• Molecular Mass: 367.4481
• Monoisotopic Mass: 367.21205846
• SMILES: c1(n(ccn1)C)CN(C(=O)c1cnc(N(CCc2c[nH]nc2)C)cc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)N(CCc1cn[nH]c1)C)Cc1nccn1C
• InChI: InChI=1S/C19H25N7O/c1-4-26(14-18-20-8-10-25(18)3)19(27)16-5-6-17(21-13-16)24(2)9-7-15-11-22-23-12-15/h5-6,8,10-13H,4,7,9,14H2,1-3H3,(H,22,23)
• InChIKey: XPIPEOBEXAZBIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-{methyl[2-(1H-pyrazol-4-yl)ethyl]amino}pyridine-3-carboxamide
• IUPAC Traditional name: N-ethyl-6-{methyl[2-(1H-pyrazol-4-yl)ethyl]amino}-N-[(1-methylimidazol-2-yl)methyl]pyridine-3-carboxamide
• Synonyms: N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-{methyl[2-(1H-pyrazol-4-yl)ethyl]amino}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.512667
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6916118
• LogD (pH = 7.4): 1.3140674
• Log P: 1.333039
• Molar Refractivity: 107.1097 cm^3
• Polarizability: 38.957016 Å^3
• Polar Surface Area: 82.94 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: 0.78
• LOG S: -2.54
• Polar Surface Area: 82.94 Å^2
• Rotatable Bonds: 8