1-methyl-5-[2-(1,3-thiazol-2-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 485491
• Molecular Formular: C14H16N4O3S
• Molecular Mass: 320.36684
• Monoisotopic Mass: 320.09431139
• SMILES: c1(C(=O)N2C(c3nccs3)CCCC2)c(=O)[nH]c(=O)n(c1)C
• Canonical SMILES: O=C(c1cn(C)c(=O)[nH]c1=O)N1CCCCC1c1nccs1
• InChI: InChI=1S/C14H16N4O3S/c1-17-8-9(11(19)16-14(17)21)13(20)18-6-3-2-4-10(18)12-15-5-7-22-12/h5,7-8,10H,2-4,6H2,1H3,(H,16,19,21)
• InChIKey: FFZVVWPECMYWOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-[2-(1,3-thiazol-2-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-methyl-5-[2-(1,3-thiazol-2-yl)piperidine-1-carbonyl]-3H-pyrimidine-2,4-dione
• Synonyms: 1-methyl-5-{[2-(1,3-thiazol-2-yl)piperidin-1-yl]carbonyl}pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.975937
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.11448384
• LogD (pH = 7.4): 0.10354175
• Log P: 0.114792444
• Molar Refractivity: 79.5912 cm^3
• Polarizability: 30.425873 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.47
• LOG S: -2.44
• Polar Surface Area: 88.06 Å^2
• Rotatable Bonds: 2