3-({[(4,6-dimethylpyridin-2-yl)methyl](methyl)carbamoyl}amino)-2-methyl-N-(2-methylpropyl)benzamide

• ChemBase ID: 584189
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: C(=O)(Nc1c(c(C(=O)NCC(C)C)ccc1)C)N(Cc1nc(cc(c1)C)C)C
• Canonical SMILES: CC(CNC(=O)c1cccc(c1C)NC(=O)N(Cc1cc(C)cc(n1)C)C)C
• InChI: InChI=1S/C22H30N4O2/c1-14(2)12-23-21(27)19-8-7-9-20(17(19)5)25-22(28)26(6)13-18-11-15(3)10-16(4)24-18/h7-11,14H,12-13H2,1-6H3,(H,23,27)(H,25,28)
• InChIKey: UTCLZOGIAFXHMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(4,6-dimethylpyridin-2-yl)methyl](methyl)carbamoyl}amino)-2-methyl-N-(2-methylpropyl)benzamide
• IUPAC Traditional name: 3-({[(4,6-dimethylpyridin-2-yl)methyl](methyl)carbamoyl}amino)-2-methyl-N-(2-methylpropyl)benzamide
• Synonyms: 3-({[[(4,6-dimethylpyridin-2-yl)methyl](methyl)amino]carbonyl}amino)-N-isobutyl-2-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.254386
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.03342
• LogD (pH = 7.4): 3.3828597
• Log P: 3.3898678
• Molar Refractivity: 113.7178 cm^3
• Polarizability: 42.367638 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.02
• LOG S: -3.27
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6