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

• ChemBase ID: 550736
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: C(=O)(Nc1c(c(C(=O)NCCOC)ccc1)C)NCc1c(cc(nc1)C)C
• Canonical SMILES: COCCNC(=O)c1cccc(c1C)NC(=O)NCc1cnc(cc1C)C
• InChI: InChI=1S/C20H26N4O3/c1-13-10-14(2)22-11-16(13)12-23-20(26)24-18-7-5-6-17(15(18)3)19(25)21-8-9-27-4/h5-7,10-11H,8-9,12H2,1-4H3,(H,21,25)(H2,23,24,26)
• InChIKey: GBYAXCLIYLRTMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.395094
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.999125
• LogD (pH = 7.4): 1.7595413
• Log P: 1.7934412
• Molar Refractivity: 106.6426 cm^3
• Polarizability: 39.390385 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.78
• LOG S: -2.12
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 7