N,N-diethyl-3-({[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]amino}methyl)pyridin-2-amine

• ChemBase ID: 567123
• Molecular Formular: C20H25FN4
• Molecular Mass: 340.4377032
• Monoisotopic Mass: 340.20632504
• SMILES: [nH]1c(c(c2c1ccc(c2)F)C)CNCc1c(nccc1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNCc1[nH]c2c(c1C)cc(cc2)F)CC
• InChI: InChI=1S/C20H25FN4/c1-4-25(5-2)20-15(7-6-10-23-20)12-22-13-19-14(3)17-11-16(21)8-9-18(17)24-19/h6-11,22,24H,4-5,12-13H2,1-3H3
• InChIKey: MOHFLDGGYJTSLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-3-({[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]amino}methyl)pyridin-2-amine
• IUPAC Traditional name: N,N-diethyl-3-({[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]amino}methyl)pyridin-2-amine
• Synonyms: N,N-diethyl-3-({[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]amino}methyl)-2-pyridinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.81554
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5453849
• LogD (pH = 7.4): 3.3182952
• Log P: 4.1293993
• Molar Refractivity: 102.2226 cm^3
• Polarizability: 39.365814 Å^3
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.69
• LOG S: -4.42
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 4