N-(2,1,3-benzoxadiazol-5-ylmethyl)-6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carboxamide

• ChemBase ID: 771642
• Molecular Formular: C16H17N5O3
• Molecular Mass: 327.33788
• Monoisotopic Mass: 327.13313943
• SMILES: n1c(=O)[nH]c(cc1C(=O)NCc1cc2c(non2)cc1)CC(C)C
• Canonical SMILES: CC(Cc1cc(nc(=O)[nH]1)C(=O)NCc1ccc2c(c1)non2)C
• InChI: InChI=1S/C16H17N5O3/c1-9(2)5-11-7-14(19-16(23)18-11)15(22)17-8-10-3-4-12-13(6-10)21-24-20-12/h3-4,6-7,9H,5,8H2,1-2H3,(H,17,22)(H,18,19,23)
• InChIKey: VLDFOALSVCUKSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carboxamide
• IUPAC Traditional name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide
• Synonyms: N-(2,1,3-benzoxadiazol-5-ylmethyl)-6-isobutyl-2-oxo-1,2-dihydropyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.627891
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5166463
• LogD (pH = 7.4): 1.5144057
• Log P: 1.5166749
• Molar Refractivity: 88.2512 cm^3
• Polarizability: 33.583027 Å^3
• Polar Surface Area: 109.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.92
• LOG S: -3.23
• Polar Surface Area: 113.77 Å^2
• Rotatable Bonds: 5