3-(2,5-dihydro-1H-pyrrol-1-ylmethyl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}benzamide

• ChemBase ID: 358406
• Molecular Formular: C19H22N4O
• Molecular Mass: 322.40418
• Monoisotopic Mass: 322.17936134
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1cc(CN2CC=CC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CN1CC=CC1)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C19H22N4O/c24-19(21-18-13-20-17-8-1-2-11-23(17)18)16-7-5-6-15(12-16)14-22-9-3-4-10-22/h3-7,12-13H,1-2,8-11,14H2,(H,21,24)
• InChIKey: CAFGZWWNLKLJBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dihydro-1H-pyrrol-1-ylmethyl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}benzamide
• IUPAC Traditional name: 3-(2,5-dihydropyrrol-1-ylmethyl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}benzamide
• Synonyms: 3-(2,5-dihydro-1H-pyrrol-1-ylmethyl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.930592
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.33004588
• LogD (pH = 7.4): 1.954389
• Log P: 2.3513515
• Molar Refractivity: 97.5256 cm^3
• Polarizability: 35.991207 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.64
• LOG S: -2.95
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4