1-{[1-(2-{1-oxo-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-2-yl}acetyl)piperidin-3-yl]methyl}pyrrolidin-2-one

• ChemBase ID: 630231
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: n1(c(=O)c2n(cn1)ccc2)CC(=O)N1CC(CN2C(=O)CCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CN1CCCC1=O)Cn1ncn2c(c1=O)ccc2
• InChI: InChI=1S/C18H23N5O3/c24-16-6-3-8-20(16)10-14-4-1-7-21(11-14)17(25)12-23-18(26)15-5-2-9-22(15)13-19-23/h2,5,9,13-14H,1,3-4,6-8,10-12H2
• InChIKey: NLUVXEIDTKVAGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(2-{1-oxo-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-2-yl}acetyl)piperidin-3-yl]methyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{[1-(2-{1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl}acetyl)piperidin-3-yl]methyl}pyrrolidin-2-one
• Synonyms: 2-(2-oxo-2-{3-[(2-oxo-1-pyrrolidinyl)methyl]-1-piperidinyl}ethyl)pyrrolo[1,2-d][1,2,4]triazin-1(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.608365
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.96929896
• LogD (pH = 7.4): -0.96915644
• Log P: -0.96915466
• Molar Refractivity: 95.2389 cm^3
• Polarizability: 35.841988 Å^3
• Polar Surface Area: 78.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -2.68
• LOG S: -0.82
• Polar Surface Area: 79.92 Å^2
• Rotatable Bonds: 4