1-(3-{[(6-methylpyridin-2-yl)methyl]amino}phenyl)pyrrolidin-2-one

• ChemBase ID: 678283
• Molecular Formular: C17H19N3O
• Molecular Mass: 281.35226
• Monoisotopic Mass: 281.15281224
• SMILES: N1(C(=O)CCC1)c1cc(NCc2nc(ccc2)C)ccc1
• Canonical SMILES: O=C1CCCN1c1cccc(c1)NCc1cccc(n1)C
• InChI: InChI=1S/C17H19N3O/c1-13-5-2-7-15(19-13)12-18-14-6-3-8-16(11-14)20-10-4-9-17(20)21/h2-3,5-8,11,18H,4,9-10,12H2,1H3
• InChIKey: MRUBDJCEIPSPQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[(6-methylpyridin-2-yl)methyl]amino}phenyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(3-{[(6-methylpyridin-2-yl)methyl]amino}phenyl)pyrrolidin-2-one
• Synonyms: 1-(3-{[(6-methyl-2-pyridinyl)methyl]amino}phenyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.17806
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4197454
• LogD (pH = 7.4): 1.4934189
• Log P: 1.494446
• Molar Refractivity: 83.651 cm^3
• Polarizability: 31.60188 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.05
• LOG S: -1.7
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4