N-tert-butyl-3-[3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanamido]-2-methylbenzamide

• ChemBase ID: 548313
• Molecular Formular: C19H24N4O4
• Molecular Mass: 372.41826
• Monoisotopic Mass: 372.17975527
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)Nc1c(c(C(=O)NC(C)(C)C)ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1C)C(=O)NC(C)(C)C)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C19H24N4O4/c1-12-13(17(26)22-19(2,3)4)6-5-7-14(12)20-15(24)8-10-23-11-9-16(25)21-18(23)27/h5-7,9,11H,8,10H2,1-4H3,(H,20,24)(H,22,26)(H,21,25,27)
• InChIKey: JWLJWOSCEJWOAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-3-[3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanamido]-2-methylbenzamide
• IUPAC Traditional name: N-tert-butyl-3-[3-(2,4-dioxo-3H-pyrimidin-1-yl)propanamido]-2-methylbenzamide
• Synonyms: N-(tert-butyl)-3-{[3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)propanoyl]amino}-2-methylbenzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 113.06 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 3
• Log P: 0.01
• LOG S: -3.24

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 9.762001
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.1593567
• LogD (pH = 7.4): 1.157519
• Log P: 1.1593804
• Molar Refractivity: 102.7492 cm^3
• Polarizability: 37.883114 Å^3
• Polar Surface Area: 107.61 Å^2