methyl[(5-methyl-1H-indol-3-yl)methyl][(3-methylpyridin-2-yl)methyl]amine

• ChemBase ID: 395109
• Molecular Formular: C18H21N3
• Molecular Mass: 279.37944
• Monoisotopic Mass: 279.17354769
• SMILES: c1(c2c([nH]c1)ccc(c2)C)CN(Cc1ncccc1C)C
• Canonical SMILES: CN(Cc1c[nH]c2c1cc(C)cc2)Cc1ncccc1C
• InChI: InChI=1S/C18H21N3/c1-13-6-7-17-16(9-13)15(10-20-17)11-21(3)12-18-14(2)5-4-8-19-18/h4-10,20H,11-12H2,1-3H3
• InChIKey: UYAMZDMQOITUSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(5-methyl-1H-indol-3-yl)methyl][(3-methylpyridin-2-yl)methyl]amine
• IUPAC Traditional name: methyl[(5-methyl-1H-indol-3-yl)methyl][(3-methylpyridin-2-yl)methyl]amine
• Synonyms: N-methyl-1-(5-methyl-1H-indol-3-yl)-N-[(3-methylpyridin-2-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.234749
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4047989
• LogD (pH = 7.4): 3.1208196
• Log P: 3.62852
• Molar Refractivity: 87.7031 cm^3
• Polarizability: 34.9118 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.2
• LOG S: -1.66
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4