5-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidin-4-ol

• ChemBase ID: 497890
• Molecular Formular: C16H20N6O2
• Molecular Mass: 328.369
• Monoisotopic Mass: 328.16477391
• SMILES: C(=O)(c1c(nc(nc1)Cn1ncnc1)O)N1C(C=CC1)CCCC
• Canonical SMILES: CCCCC1C=CCN1C(=O)c1cnc(nc1O)Cn1cncn1
• InChI: InChI=1S/C16H20N6O2/c1-2-3-5-12-6-4-7-22(12)16(24)13-8-18-14(20-15(13)23)9-21-11-17-10-19-21/h4,6,8,10-12H,2-3,5,7,9H2,1H3,(H,18,20,23)
• InChIKey: QRSZSMIBBQQLNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidin-4-ol
• IUPAC Traditional name: 5-(2-butyl-2,5-dihydropyrrole-1-carbonyl)-2-(1,2,4-triazol-1-ylmethyl)pyrimidin-4-ol
• Synonyms: 5-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.761841
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1840408
• LogD (pH = 7.4): 2.18407
• Log P: 2.1842563
• Molar Refractivity: 102.5837 cm^3
• Polarizability: 33.08594 Å^3
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.06
• LOG S: -2.96
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 6