2-(phenoxymethyl)-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]pyrimidin-4-ol

• ChemBase ID: 420482
• Molecular Formular: C17H16F3N3O3
• Molecular Mass: 367.3224496
• Monoisotopic Mass: 367.11437605
• SMILES: C(=O)(N1C(C(F)(F)F)CCC1)c1c(nc(nc1)COc1ccccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)COc1ccccc1)N1CCCC1C(F)(F)F
• InChI: InChI=1S/C17H16F3N3O3/c18-17(19,20)13-7-4-8-23(13)16(25)12-9-21-14(22-15(12)24)10-26-11-5-2-1-3-6-11/h1-3,5-6,9,13H,4,7-8,10H2,(H,21,22,24)
• InChIKey: DIENCIBJLVCJHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(phenoxymethyl)-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]pyrimidin-4-ol
• IUPAC Traditional name: 2-(phenoxymethyl)-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]pyrimidin-4-ol
• Synonyms: 2-(phenoxymethyl)-5-{[2-(trifluoromethyl)pyrrolidin-1-yl]carbonyl}pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.556372
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6716237
• LogD (pH = 7.4): 3.671333
• Log P: 3.6716275
• Molar Refractivity: 87.1363 cm^3
• Polarizability: 31.999475 Å^3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.2
• LOG S: -2.9
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 5