2-tert-butyl-5-[3-(2-chlorophenyl)pyrrolidine-1-carbonyl]pyrimidin-4-ol

• ChemBase ID: 480596
• Molecular Formular: C19H22ClN3O2
• Molecular Mass: 359.84988
• Monoisotopic Mass: 359.14005464
• SMILES: c1(C(=O)N2CC(c3c(Cl)cccc3)CC2)c(nc(nc1)C(C)(C)C)O
• Canonical SMILES: O=C(c1cnc(nc1O)C(C)(C)C)N1CCC(C1)c1ccccc1Cl
• InChI: InChI=1S/C19H22ClN3O2/c1-19(2,3)18-21-10-14(16(24)22-18)17(25)23-9-8-12(11-23)13-6-4-5-7-15(13)20/h4-7,10,12H,8-9,11H2,1-3H3,(H,21,22,24)
• InChIKey: RAHXVQAZJJCHDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.881554
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.0533457
• LogD (pH = 7.4): 5.05321
• Log P: 5.053349
• Molar Refractivity: 99.1277 cm^3
• Polarizability: 37.387836 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.52
• LOG S: -3.98
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 3