2-(pyridin-2-yl)-5-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyrimidin-4-ol

• ChemBase ID: 313643
• Molecular Formular: C17H15N5O2S
• Molecular Mass: 353.3983
• Monoisotopic Mass: 353.09464575
• SMILES: C(=O)(N1C(c2nccs2)CCC1)c1c(nc(nc1)c1ncccc1)O
• Canonical SMILES: O=C(N1CCCC1c1nccs1)c1cnc(nc1O)c1ccccn1
• InChI: InChI=1S/C17H15N5O2S/c23-15-11(10-20-14(21-15)12-4-1-2-6-18-12)17(24)22-8-3-5-13(22)16-19-7-9-25-16/h1-2,4,6-7,9-10,13H,3,5,8H2,(H,20,21,23)
• InChIKey: CXKHSRMYOFXJTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-2-yl)-5-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyrimidin-4-ol
• IUPAC Traditional name: 2-(pyridin-2-yl)-5-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyrimidin-4-ol
• Synonyms: 2-pyridin-2-yl-5-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]carbonyl}pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.604029
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.823163
• LogD (pH = 7.4): 2.8231003
• Log P: 2.8233669
• Molar Refractivity: 103.205 cm^3
• Polarizability: 35.423283 Å^3
• Polar Surface Area: 92.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.35
• LOG S: -3.39
• Polar Surface Area: 92.1 Å^2
• Rotatable Bonds: 3