1-(3-{[5-(3-methoxyphenyl)-1,2,4-triazin-3-yl]amino}propyl)pyrrolidin-2-one

• ChemBase ID: 744224
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: n1c(nncc1c1cc(OC)ccc1)NCCCN1C(=O)CCC1
• Canonical SMILES: COc1cccc(c1)c1cnnc(n1)NCCCN1CCCC1=O
• InChI: InChI=1S/C17H21N5O2/c1-24-14-6-2-5-13(11-14)15-12-19-21-17(20-15)18-8-4-10-22-9-3-7-16(22)23/h2,5-6,11-12H,3-4,7-10H2,1H3,(H,18,20,21)
• InChIKey: RCVONAQUYBIHRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[5-(3-methoxyphenyl)-1,2,4-triazin-3-yl]amino}propyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(3-{[5-(3-methoxyphenyl)-1,2,4-triazin-3-yl]amino}propyl)pyrrolidin-2-one
• Synonyms: 1-(3-{[5-(3-methoxyphenyl)-1,2,4-triazin-3-yl]amino}propyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.85785
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.6293272
• LogD (pH = 7.4): 0.6294341
• Log P: 0.62943566
• Molar Refractivity: 94.0038 cm^3
• Polarizability: 35.636585 Å^3
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.02
• LOG S: -2.54
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 6