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

• ChemBase ID: 848485
• Molecular Formular: C20H17ClN4O2
• Molecular Mass: 380.82758
• Monoisotopic Mass: 380.10400348
• SMILES: c1(C(=O)N2CC(c3c(Cl)cccc3)CC2)c(nc(nc1)c1ccncc1)O
• Canonical SMILES: Oc1nc(ncc1C(=O)N1CCC(C1)c1ccccc1Cl)c1ccncc1
• InChI: InChI=1S/C20H17ClN4O2/c21-17-4-2-1-3-15(17)14-7-10-25(12-14)20(27)16-11-23-18(24-19(16)26)13-5-8-22-9-6-13/h1-6,8-9,11,14H,7,10,12H2,(H,23,24,26)
• InChIKey: MOWNIAKUTIGTPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.772916
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.8857079
• LogD (pH = 7.4): 3.8871756
• Log P: 3.8873758
• Molar Refractivity: 114.0551 cm^3
• Polarizability: 39.471165 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: 1.91
• LOG S: -3.61
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 3