N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-(pyridin-2-yl)pyrimidine-5-carboxamide

• ChemBase ID: 598559
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: N1(C(=O)CC(NC(=O)c2cnc(nc2)c2ncccc2)C1)C1CCCCCC1
• Canonical SMILES: O=C1CC(CN1C1CCCCCC1)NC(=O)c1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C21H25N5O2/c27-19-11-16(14-26(19)17-7-3-1-2-4-8-17)25-21(28)15-12-23-20(24-13-15)18-9-5-6-10-22-18/h5-6,9-10,12-13,16-17H,1-4,7-8,11,14H2,(H,25,28)
• InChIKey: OFACWOGZGAZPBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• Synonyms: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-pyridin-2-ylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.072335
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9627762
• LogD (pH = 7.4): 1.9628128
• Log P: 1.9628141
• Molar Refractivity: 115.2956 cm^3
• Polarizability: 40.77785 Å^3
• Polar Surface Area: 88.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.73
• LOG S: -3.44
• Polar Surface Area: 88.08 Å^2
• Rotatable Bonds: 4