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

• ChemBase ID: 851907
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: c1(c(CNC(=O)Cn2cncc2)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: O=C(Cn1cncc1)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C19H22N6O/c1-24(11-7-17-6-2-3-8-21-17)19-16(5-4-9-22-19)13-23-18(26)14-25-12-10-20-15-25/h2-6,8-10,12,15H,7,11,13-14H2,1H3,(H,23,26)
• InChIKey: ODCRLRHFJMMCKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.777812
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.48095894
• LogD (pH = 7.4): 0.9179608
• Log P: 1.007756
• Molar Refractivity: 100.5437 cm^3
• Polarizability: 37.85091 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: 0.64
• LOG S: -1.0
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 8