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

• ChemBase ID: 494265
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNc1nccc(C(=O)NC2CC2)c1)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNc1nccc(c1)C(=O)NC1CC1)C
• InChI: InChI=1S/C22H26N4O/c1-4-19-14(3)18-10-13(2)9-16(21(18)26-19)12-24-20-11-15(7-8-23-20)22(27)25-17-5-6-17/h7-11,17,26H,4-6,12H2,1-3H3,(H,23,24)(H,25,27)
• InChIKey: IVMOXEVMJHCSRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.427968
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.8533785
• LogD (pH = 7.4): 3.933717
• Log P: 3.9348516
• Molar Refractivity: 111.0499 cm^3
• Polarizability: 41.981773 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: 4.03
• LOG S: -5.28
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 6