5-(2-phenylpyrrolidine-1-carbonyl)-2-(pyrrolidin-1-yl)pyrimidine

• ChemBase ID: 759137
• Molecular Formular: C19H22N4O
• Molecular Mass: 322.40418
• Monoisotopic Mass: 322.17936134
• SMILES: N1(C(=O)c2cnc(nc2)N2CCCC2)C(c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccccc1)c1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C19H22N4O/c24-18(16-13-20-19(21-14-16)22-10-4-5-11-22)23-12-6-9-17(23)15-7-2-1-3-8-15/h1-3,7-8,13-14,17H,4-6,9-12H2
• InChIKey: DUWOSQWQUUWBGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-phenylpyrrolidine-1-carbonyl)-2-(pyrrolidin-1-yl)pyrimidine
• IUPAC Traditional name: 5-(2-phenylpyrrolidine-1-carbonyl)-2-(pyrrolidin-1-yl)pyrimidine
• Synonyms: 5-[(2-phenylpyrrolidin-1-yl)carbonyl]-2-pyrrolidin-1-ylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7303379
• LogD (pH = 7.4): 2.7303922
• Log P: 2.730393
• Molar Refractivity: 95.3335 cm^3
• Polarizability: 35.37874 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.27
• LOG S: -3.49
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3