2-[benzyl(methyl)amino]-N-[(3-methylpyridin-4-yl)methyl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase ID: 642842
• Molecular Formular: C25H27N3O
• Molecular Mass: 385.50138
• Monoisotopic Mass: 385.2154125
• SMILES: C1(C(=O)NCc2c(cncc2)C)(N(Cc2ccccc2)C)Cc2c(C1)cccc2
• Canonical SMILES: Cc1cnccc1CNC(=O)C1(Cc2c(C1)cccc2)N(Cc1ccccc1)C
• InChI: InChI=1S/C25H27N3O/c1-19-16-26-13-12-23(19)17-27-24(29)25(14-21-10-6-7-11-22(21)15-25)28(2)18-20-8-4-3-5-9-20/h3-13,16H,14-15,17-18H2,1-2H3,(H,27,29)
• InChIKey: GONYJNVEOFNDGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[benzyl(methyl)amino]-N-[(3-methylpyridin-4-yl)methyl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC Traditional name: 2-[benzyl(methyl)amino]-N-[(3-methylpyridin-4-yl)methyl]-1,3-dihydroindene-2-carboxamide
• Synonyms: 2-[benzyl(methyl)amino]-N-[(3-methyl-4-pyridinyl)methyl]-2-indanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.237654
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2863164
• LogD (pH = 7.4): 3.3305259
• Log P: 4.1705184
• Molar Refractivity: 117.2883 cm^3
• Polarizability: 45.312496 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: 3.74
• LOG S: -3.4
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6