N-({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)-2-methylpyridine-3-carboxamide

• ChemBase ID: 509641
• Molecular Formular: C25H27N3O
• Molecular Mass: 385.50138
• Monoisotopic Mass: 385.2154125
• SMILES: C1(N(Cc2ccccc2)C)(Cc2c(C1)cccc2)CNC(=O)c1c(nccc1)C
• Canonical SMILES: O=C(c1cccnc1C)NCC1(Cc2c(C1)cccc2)N(Cc1ccccc1)C
• InChI: InChI=1S/C25H27N3O/c1-19-23(13-8-14-26-19)24(29)27-18-25(15-21-11-6-7-12-22(21)16-25)28(2)17-20-9-4-3-5-10-20/h3-14H,15-18H2,1-2H3,(H,27,29)
• InChIKey: BZUKIZAXOWUNJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)-2-methylpyridine-3-carboxamide
• IUPAC Traditional name: N-({2-[benzyl(methyl)amino]-1,3-dihydroinden-2-yl}methyl)-2-methylpyridine-3-carboxamide
• Synonyms: N-({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)-2-methylnicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2279825
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.48467958
• LogD (pH = 7.4): 2.1139975
• Log P: 3.7409363
• Molar Refractivity: 117.3364 cm^3
• Polarizability: 45.094357 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.51
• LOG S: -5.17
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6