2-hydroxy-4-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]benzamide

• ChemBase ID: 728121
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: c1(C(=O)NCc2c(N(CCc3ncccc3)C)nccc2)c(cc(cc1)C)O
• Canonical SMILES: Cc1ccc(c(c1)O)C(=O)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C22H24N4O2/c1-16-8-9-19(20(27)14-16)22(28)25-15-17-6-5-12-24-21(17)26(2)13-10-18-7-3-4-11-23-18/h3-9,11-12,14,27H,10,13,15H2,1-2H3,(H,25,28)
• InChIKey: UMIWLAYHLSFJAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-4-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]benzamide
• IUPAC Traditional name: 2-hydroxy-4-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]benzamide
• Synonyms: 2-hydroxy-4-methyl-N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.296166
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.976459
• LogD (pH = 7.4): 3.8595953
• Log P: 3.9420056
• Molar Refractivity: 110.8859 cm^3
• Polarizability: 41.34599 Å^3
• Polar Surface Area: 78.35 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: 3.54
• LOG S: -3.09
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 7