N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase ID: 430702
• Molecular Formular: C21H26N4O
• Molecular Mass: 350.45734
• Monoisotopic Mass: 350.21066147
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)NCCNc1c(cncc1)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cc(C)cc2C)NCCNc1ccncc1C
• InChI: InChI=1S/C21H26N4O/c1-13-9-14(2)21-18(10-13)17(16(4)25-21)11-20(26)24-8-7-23-19-5-6-22-12-15(19)3/h5-6,9-10,12,25H,7-8,11H2,1-4H3,(H,22,23)(H,24,26)
• InChIKey: PTUZSUCLNAISJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC Traditional name: N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• Synonyms: N-{2-[(3-methyl-4-pyridinyl)amino]ethyl}-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.8239
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.9385585
• LogD (pH = 7.4): 1.990936
• Log P: 2.9231417
• Molar Refractivity: 107.5702 cm^3
• Polarizability: 41.014908 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 3.17
• LOG S: -4.46
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 6