N-ethyl-2-{[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]amino}pyridine-4-carboxamide

• ChemBase ID: 764342
• Molecular Formular: C21H26N4O
• Molecular Mass: 350.45734
• Monoisotopic Mass: 350.21066147
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNc1nccc(C(=O)NCC)c1)C
• Canonical SMILES: CCNC(=O)c1ccnc(c1)NCc1cc(C)cc2c1[nH]c(c2C)CC
• InChI: InChI=1S/C21H26N4O/c1-5-18-14(4)17-10-13(3)9-16(20(17)25-18)12-24-19-11-15(7-8-23-19)21(26)22-6-2/h7-11,25H,5-6,12H2,1-4H3,(H,22,26)(H,23,24)
• InChIKey: JJXBLEJVHFFRNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2-{[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]amino}pyridine-4-carboxamide
• IUPAC Traditional name: N-ethyl-2-{[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]amino}pyridine-4-carboxamide
• Synonyms: N-ethyl-2-{[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]amino}isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.334066
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.743376
• LogD (pH = 7.4): 3.8249414
• Log P: 3.8260949
• Molar Refractivity: 108.5873 cm^3
• Polarizability: 40.872604 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: 4.19
• LOG S: -5.33
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 6