4-benzyl-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-one

• ChemBase ID: 554511
• Molecular Formular: C16H17N3O
• Molecular Mass: 267.32568
• Monoisotopic Mass: 267.13716218
• SMILES: N1(C(=O)CC(C1)Cc1ccccc1)Cc1cncnc1
• Canonical SMILES: O=C1CC(CN1Cc1cncnc1)Cc1ccccc1
• InChI: InChI=1S/C16H17N3O/c20-16-7-14(6-13-4-2-1-3-5-13)10-19(16)11-15-8-17-12-18-9-15/h1-5,8-9,12,14H,6-7,10-11H2
• InChIKey: NGYBKFQPGOZNJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-one
• IUPAC Traditional name: 4-benzyl-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-one
• Synonyms: 4-benzyl-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3883504
• LogD (pH = 7.4): 1.3883747
• Log P: 1.388375
• Molar Refractivity: 77.5991 cm^3
• Polarizability: 29.657202 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.77
• LOG S: -1.81
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4