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

• ChemBase ID: 403170
• Molecular Formular: C16H18N4O2
• Molecular Mass: 298.33972
• Monoisotopic Mass: 298.14297584
• SMILES: c1(C(=O)N2CC(CC2)N)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: NC1CCN(C1)C(=O)c1cnc(nc1O)c1ccc(cc1)C
• InChI: InChI=1S/C16H18N4O2/c1-10-2-4-11(5-3-10)14-18-8-13(15(21)19-14)16(22)20-7-6-12(17)9-20/h2-5,8,12H,6-7,9,17H2,1H3,(H,18,19,21)
• InChIKey: ZVSBIBVAJXGIJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.802908
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.82167006
• LogD (pH = 7.4): 0.35357186
• Log P: 2.1540802
• Molar Refractivity: 94.8572 cm^3
• Polarizability: 32.18661 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.22
• LOG S: -2.87
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 2