N-methyl-2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide

• ChemBase ID: 670173
• Molecular Formular: C18H18N4O3S
• Molecular Mass: 370.42552
• Monoisotopic Mass: 370.10996146
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: O=C(N(Cc1csc(n1)c1ccccc1)C)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C18H18N4O3S/c1-11-14(16(24)21-18(25)19-11)8-15(23)22(2)9-13-10-26-17(20-13)12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3,(H2,19,21,24,25)
• InChIKey: JTOICKUFKZQBME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide
• IUPAC Traditional name: N-methyl-2-(4-methyl-2,6-dioxo-1,3-dihydropyrimidin-5-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide
• Synonyms: N-methyl-2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.937775
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.99645317
• LogD (pH = 7.4): 0.99533254
• Log P: 0.99657667
• Molar Refractivity: 108.4279 cm^3
• Polarizability: 37.642227 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.31
• LOG S: -3.87
• Polar Surface Area: 98.92 Å^2
• Rotatable Bonds: 5