N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-3-(2-oxopyrrolidin-1-yl)propanamide

• ChemBase ID: 516416
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: n1(c2c(CNC(=O)CCN3C(=O)CCC3)cccn2)cnc2c1cccc2
• Canonical SMILES: O=C(NCc1cccnc1n1cnc2c1cccc2)CCN1CCCC1=O
• InChI: InChI=1S/C20H21N5O2/c26-18(9-12-24-11-4-8-19(24)27)22-13-15-5-3-10-21-20(15)25-14-23-16-6-1-2-7-17(16)25/h1-3,5-7,10,14H,4,8-9,11-13H2,(H,22,26)
• InChIKey: PNAGDBPPSMIJIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-3-(2-oxopyrrolidin-1-yl)propanamide
• IUPAC Traditional name: N-{[2-(1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-3-(2-oxopyrrolidin-1-yl)propanamide
• Synonyms: N-{[2-(1H-benzimidazol-1-yl)-3-pyridinyl]methyl}-3-(2-oxo-1-pyrrolidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.416808
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9002856
• LogD (pH = 7.4): 1.0427189
• Log P: 1.0449471
• Molar Refractivity: 111.3308 cm^3
• Polarizability: 39.764484 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.99
• LOG S: -2.6
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6