N-[(3-methoxyphenyl)methyl]-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-(2-methylpropyl)propanamide

• ChemBase ID: 729580
• Molecular Formular: C20H27N3O3S
• Molecular Mass: 389.51168
• Monoisotopic Mass: 389.17731274
• SMILES: c1([nH]c(=O)cc(n1)C)SC(C(=O)N(Cc1cc(OC)ccc1)CC(C)C)C
• Canonical SMILES: COc1cccc(c1)CN(C(=O)C(Sc1nc(C)cc(=O)[nH]1)C)CC(C)C
• InChI: InChI=1S/C20H27N3O3S/c1-13(2)11-23(12-16-7-6-8-17(10-16)26-5)19(25)15(4)27-20-21-14(3)9-18(24)22-20/h6-10,13,15H,11-12H2,1-5H3,(H,21,22,24)
• InChIKey: SALCHXAAPDJMAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methoxyphenyl)methyl]-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-(2-methylpropyl)propanamide
• IUPAC Traditional name: N-[(3-methoxyphenyl)methyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-methylpropyl)propanamide
• Synonyms: N-isobutyl-N-(3-methoxybenzyl)-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.695631
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2535915
• LogD (pH = 7.4): 3.2348897
• Log P: 3.2538376
• Molar Refractivity: 110.2498 cm^3
• Polarizability: 42.053314 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.76
• LOG S: -4.4
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 8