5-[2-(furan-2-yl)pyrrolidine-1-carbonyl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidin-4-ol

• ChemBase ID: 557386
• Molecular Formular: C16H16N6O3
• Molecular Mass: 340.33664
• Monoisotopic Mass: 340.1283884
• SMILES: C(=O)(N1C(c2occc2)CCC1)c1c(nc(nc1)Cn1ncnc1)O
• Canonical SMILES: O=C(N1CCCC1c1ccco1)c1cnc(nc1O)Cn1cncn1
• InChI: InChI=1S/C16H16N6O3/c23-15-11(7-18-14(20-15)8-21-10-17-9-19-21)16(24)22-5-1-3-12(22)13-4-2-6-25-13/h2,4,6-7,9-10,12H,1,3,5,8H2,(H,18,20,23)
• InChIKey: RXDFHDRJFPZYKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(furan-2-yl)pyrrolidine-1-carbonyl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidin-4-ol
• IUPAC Traditional name: 5-[2-(furan-2-yl)pyrrolidine-1-carbonyl]-2-(1,2,4-triazol-1-ylmethyl)pyrimidin-4-ol
• Synonyms: 5-{[2-(2-furyl)pyrrolidin-1-yl]carbonyl}-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.7633095
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2885655
• LogD (pH = 7.4): 1.2885956
• Log P: 1.2887812
• Molar Refractivity: 100.304 cm^3
• Polarizability: 32.489895 Å^3
• Polar Surface Area: 110.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -1.11
• LOG S: -2.04
• Polar Surface Area: 110.17 Å^2
• Rotatable Bonds: 4