4-(2,1,3-benzoxadiazol-4-yl)-N-benzyl-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase ID: 778174
• Molecular Formular: C19H17N5O3
• Molecular Mass: 363.36998
• Monoisotopic Mass: 363.13313943
• SMILES: C1(=C(NC(=O)NC1c1c2c(non2)ccc1)C)C(=O)NCc1ccccc1
• Canonical SMILES: O=C1NC(=C(C(N1)c1cccc2c1non2)C(=O)NCc1ccccc1)C
• InChI: InChI=1S/C19H17N5O3/c1-11-15(18(25)20-10-12-6-3-2-4-7-12)17(22-19(26)21-11)13-8-5-9-14-16(13)24-27-23-14/h2-9,17H,10H2,1H3,(H,20,25)(H2,21,22,26)
• InChIKey: KAAYPUAVSAFOHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,1,3-benzoxadiazol-4-yl)-N-benzyl-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC Traditional name: 4-(2,1,3-benzoxadiazol-4-yl)-N-benzyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
• Synonyms: 4-(2,1,3-benzoxadiazol-4-yl)-N-benzyl-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.632992
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.99549586
• LogD (pH = 7.4): 0.995494
• Log P: 0.9954963
• Molar Refractivity: 99.3245 cm^3
• Polarizability: 38.041267 Å^3
• Polar Surface Area: 109.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.64
• LOG S: -4.11
• Polar Surface Area: 109.15 Å^2
• Rotatable Bonds: 4