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

• ChemBase ID: 535827
• Molecular Formular: C18H18N4O3S
• Molecular Mass: 370.42552
• Monoisotopic Mass: 370.10996146
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N(Cc1nc(sc1)c1ccccc1)C)C
• Canonical SMILES: O=C(N(Cc1csc(n1)c1ccccc1)C)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C18H18N4O3S/c1-21(15(23)8-13-9-19-18(25)22(2)17(13)24)10-14-11-26-16(20-14)12-6-4-3-5-7-12/h3-7,9,11H,8,10H2,1-2H3,(H,19,25)
• InChIKey: OPODUKJQNBQOOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-(3-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-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide
• Synonyms: N-methyl-2-(3-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: 10.55802
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0180684
• LogD (pH = 7.4): 1.0178803
• Log P: 1.01818
• Molar Refractivity: 107.5055 cm^3
• Polarizability: 37.642227 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.17
• LOG S: -3.75
• Polar Surface Area: 88.06 Å^2
• Rotatable Bonds: 5