N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

• ChemBase ID: 742949
• Molecular Formular: C18H18N4O3S
• Molecular Mass: 370.42552
• Monoisotopic Mass: 370.10996146
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)NCc1nc(sc1)Cc1ccccc1)C
• Canonical SMILES: O=C(Cc1c[nH]c(=O)n(c1=O)C)NCc1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C18H18N4O3S/c1-22-17(24)13(9-20-18(22)25)8-15(23)19-10-14-11-26-16(21-14)7-12-5-3-2-4-6-12/h2-6,9,11H,7-8,10H2,1H3,(H,19,23)(H,20,25)
• InChIKey: OGJVVQCSOCESJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide
• IUPAC Traditional name: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)acetamide
• Synonyms: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.558956
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7267328
• LogD (pH = 7.4): 0.72683555
• Log P: 0.7271382
• Molar Refractivity: 96.6698 cm^3
• Polarizability: 36.90536 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.46
• LOG S: -3.15
• Polar Surface Area: 96.85 Å^2
• Rotatable Bonds: 6