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

• ChemBase ID: 502242
• Molecular Formular: C20H17ClN4O2
• Molecular Mass: 380.82758
• Monoisotopic Mass: 380.10400348
• SMILES: c1(C(=O)N2CC(c3cc(Cl)ccc3)CC2)c(nc(nc1)c1ncccc1)O
• Canonical SMILES: Clc1cccc(c1)C1CCN(C1)C(=O)c1cnc(nc1O)c1ccccn1
• InChI: InChI=1S/C20H17ClN4O2/c21-15-5-3-4-13(10-15)14-7-9-25(12-14)20(27)16-11-23-18(24-19(16)26)17-6-1-2-8-22-17/h1-6,8,10-11,14H,7,9,12H2,(H,23,24,26)
• InChIKey: JGJUEKWHJBORPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.61268
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.274453
• LogD (pH = 7.4): 4.27423
• Log P: 4.274489
• Molar Refractivity: 113.6831 cm^3
• Polarizability: 39.47659 Å^3
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.09
• LOG S: -3.76
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 3