N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase ID: 544583
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)NCc1c(N(Cc2ccccc2)C)nccc1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1cnc([nH]c1=O)C)Cc1ccccc1
• InChI: InChI=1S/C20H21N5O2/c1-14-22-12-17(20(27)24-14)19(26)23-11-16-9-6-10-21-18(16)25(2)13-15-7-4-3-5-8-15/h3-10,12H,11,13H2,1-2H3,(H,23,26)(H,22,24,27)
• InChIKey: SLSYIOVUTVPWEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC Traditional name: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2-methyl-4-oxo-3H-pyrimidine-5-carboxamide
• Synonyms: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.012334
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7400104
• LogD (pH = 7.4): 1.3957071
• Log P: 1.4286678
• Molar Refractivity: 103.9533 cm^3
• Polarizability: 38.908245 Å^3
• Polar Surface Area: 86.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.08
• LOG S: -2.77
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 6