4-hydroxy-N-methyl-N-[3-(2-methylphenoxy)propyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase ID: 759742
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: c1(c(nc(nc1)c1cnccc1)O)C(=O)N(CCCOc1c(C)cccc1)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1O)c1cccnc1)CCCOc1ccccc1C
• InChI: InChI=1S/C21H22N4O3/c1-15-7-3-4-9-18(15)28-12-6-11-25(2)21(27)17-14-23-19(24-20(17)26)16-8-5-10-22-13-16/h3-5,7-10,13-14H,6,11-12H2,1-2H3,(H,23,24,26)
• InChIKey: SHYMSJIKMXAENL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N-methyl-N-[3-(2-methylphenoxy)propyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-hydroxy-N-methyl-N-[3-(2-methylphenoxy)propyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• Synonyms: 4-hydroxy-N-methyl-N-[3-(2-methylphenoxy)propyl]-2-pyridin-3-ylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.745891
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.5735946
• LogD (pH = 7.4): 3.5812788
• Log P: 3.5815718
• Molar Refractivity: 117.6015 cm^3
• Polarizability: 40.770504 Å^3
• Polar Surface Area: 88.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.17
• LOG S: -3.81
• Polar Surface Area: 88.44 Å^2
• Rotatable Bonds: 7