N-[(2-methoxyphenyl)methyl]-6-(2-methylpropyl)-2-oxo-N-propyl-1,2-dihydropyrimidine-4-carboxamide

• ChemBase ID: 580906
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: c1(nc(=O)[nH]c(c1)CC(C)C)C(=O)N(Cc1c(OC)cccc1)CCC
• Canonical SMILES: CCCN(C(=O)c1cc(CC(C)C)[nH]c(=O)n1)Cc1ccccc1OC
• InChI: InChI=1S/C20H27N3O3/c1-5-10-23(13-15-8-6-7-9-18(15)26-4)19(24)17-12-16(11-14(2)3)21-20(25)22-17/h6-9,12,14H,5,10-11,13H2,1-4H3,(H,21,22,25)
• InChIKey: KULNUUNMJDQKJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-methoxyphenyl)methyl]-6-(2-methylpropyl)-2-oxo-N-propyl-1,2-dihydropyrimidine-4-carboxamide
• IUPAC Traditional name: N-[(2-methoxyphenyl)methyl]-6-(2-methylpropyl)-2-oxo-N-propyl-1H-pyrimidine-4-carboxamide
• Synonyms: 6-isobutyl-N-(2-methoxybenzyl)-2-oxo-N-propyl-1,2-dihydropyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.627784
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1119587
• LogD (pH = 7.4): 3.1097176
• Log P: 3.1119874
• Molar Refractivity: 102.8069 cm^3
• Polarizability: 38.95927 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: 2.54
• LOG S: -3.98
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 8