6-{[(2,3-dimethyl-1H-indol-5-yl)methyl]amino}-N,N-dimethylpyridine-3-carboxamide

• ChemBase ID: 638075
• Molecular Formular: C19H22N4O
• Molecular Mass: 322.40418
• Monoisotopic Mass: 322.17936134
• SMILES: [nH]1c(c(c2c1ccc(c2)CNc1ncc(C(=O)N(C)C)cc1)C)C
• Canonical SMILES: CN(C(=O)c1ccc(nc1)NCc1ccc2c(c1)c(C)c([nH]2)C)C
• InChI: InChI=1S/C19H22N4O/c1-12-13(2)22-17-7-5-14(9-16(12)17)10-20-18-8-6-15(11-21-18)19(24)23(3)4/h5-9,11,22H,10H2,1-4H3,(H,20,21)
• InChIKey: CWJKKSNPZOWYQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[(2,3-dimethyl-1H-indol-5-yl)methyl]amino}-N,N-dimethylpyridine-3-carboxamide
• IUPAC Traditional name: 6-{[(2,3-dimethyl-1H-indol-5-yl)methyl]amino}-N,N-dimethylpyridine-3-carboxamide
• Synonyms: 6-{[(2,3-dimethyl-1H-indol-5-yl)methyl]amino}-N,N-dimethylnicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.538315
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5392087
• LogD (pH = 7.4): 2.655301
• Log P: 2.6570194
• Molar Refractivity: 99.1702 cm^3
• Polarizability: 37.261353 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.42
• LOG S: -3.62
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4