N-{[1-(1H-indol-2-ylmethyl)pyrrolidin-3-yl]methyl}-4-methylpyridine-3-carboxamide

• ChemBase ID: 583815
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: c1([nH]c2c(c1)cccc2)CN1CC(CNC(=O)c2c(ccnc2)C)CC1
• Canonical SMILES: O=C(c1cnccc1C)NCC1CCN(C1)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C21H24N4O/c1-15-6-8-22-12-19(15)21(26)23-11-16-7-9-25(13-16)14-18-10-17-4-2-3-5-20(17)24-18/h2-6,8,10,12,16,24H,7,9,11,13-14H2,1H3,(H,23,26)
• InChIKey: AJVFHWSXWIZNKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1H-indol-2-ylmethyl)pyrrolidin-3-yl]methyl}-4-methylpyridine-3-carboxamide
• IUPAC Traditional name: N-{[1-(1H-indol-2-ylmethyl)pyrrolidin-3-yl]methyl}-4-methylpyridine-3-carboxamide
• Synonyms: N-{[1-(1H-indol-2-ylmethyl)pyrrolidin-3-yl]methyl}-4-methylnicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.152114
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8210271
• LogD (pH = 7.4): 0.9534807
• Log P: 2.1709423
• Molar Refractivity: 104.0633 cm^3
• Polarizability: 40.697296 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.25
• LOG S: -3.66
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5