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

• ChemBase ID: 534227
• Molecular Formular: C13H15N5O3
• Molecular Mass: 289.2899
• Monoisotopic Mass: 289.11748937
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)N1CC(c2n[nH]cc2)CCC1
• Canonical SMILES: O=C(c1c[nH]c(=O)[nH]c1=O)N1CCCC(C1)c1n[nH]cc1
• InChI: InChI=1S/C13H15N5O3/c19-11-9(6-14-13(21)16-11)12(20)18-5-1-2-8(7-18)10-3-4-15-17-10/h3-4,6,8H,1-2,5,7H2,(H,15,17)(H2,14,16,19,21)
• InChIKey: JUZLMTVZHPLSID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.9737835
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.7667063
• LogD (pH = 7.4): -0.7777795
• Log P: -0.7664746
• Molar Refractivity: 73.5803 cm^3
• Polarizability: 27.599367 Å^3
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.94
• LOG S: -1.82
• Polar Surface Area: 114.71 Å^2
• Rotatable Bonds: 2