1-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 644807
• Molecular Formular: C11H13N5O2
• Molecular Mass: 247.25322
• Monoisotopic Mass: 247.10692468
• SMILES: [nH]1c(=O)n(ccc1=O)CCc1nc(n[nH]1)C1CC1
• Canonical SMILES: O=c1ccn(c(=O)[nH]1)CCc1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C11H13N5O2/c17-9-4-6-16(11(18)13-9)5-3-8-12-10(15-14-8)7-1-2-7/h4,6-7H,1-3,5H2,(H,12,14,15)(H,13,17,18)
• InChIKey: AZJYSQGFBHHQRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-[2-(5-cyclopropyl-2H-1,2,4-triazol-3-yl)ethyl]-3H-pyrimidine-2,4-dione
• Synonyms: 1-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.6234455
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.62718445
• LogD (pH = 7.4): 0.6029641
• Log P: 0.6275867
• Molar Refractivity: 64.3901 cm^3
• Polarizability: 23.571411 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.61
• LOG S: -0.94
• Polar Surface Area: 96.43 Å^2
• Rotatable Bonds: 4