5-(3-hydroxy-3-phenylpyrrolidine-1-carbonyl)-2-(3-methylphenyl)pyrimidin-4-ol

• ChemBase ID: 340448
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: c1(C(=O)N2CC(CC2)(c2ccccc2)O)c(nc(nc1)c1cc(ccc1)C)O
• Canonical SMILES: Cc1cccc(c1)c1ncc(c(n1)O)C(=O)N1CCC(C1)(O)c1ccccc1
• InChI: InChI=1S/C22H21N3O3/c1-15-6-5-7-16(12-15)19-23-13-18(20(26)24-19)21(27)25-11-10-22(28,14-25)17-8-3-2-4-9-17/h2-9,12-13,28H,10-11,14H2,1H3,(H,23,24,26)
• InChIKey: ZRZWTYOYBBRSSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-hydroxy-3-phenylpyrrolidine-1-carbonyl)-2-(3-methylphenyl)pyrimidin-4-ol
• IUPAC Traditional name: 5-(3-hydroxy-3-phenylpyrrolidine-1-carbonyl)-2-(3-methylphenyl)pyrimidin-4-ol
• Synonyms: 5-[(3-hydroxy-3-phenylpyrrolidin-1-yl)carbonyl]-2-(3-methylphenyl)pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.779593
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.9429293
• LogD (pH = 7.4): 3.9427567
• Log P: 3.9429328
• Molar Refractivity: 117.7019 cm^3
• Polarizability: 40.868267 Å^3
• Polar Surface Area: 86.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.71
• LOG S: -3.4
• Polar Surface Area: 86.55 Å^2
• Rotatable Bonds: 3