N-cyclopropyl-N-(1H-indol-5-ylmethyl)-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 604829
• Molecular Formular: C20H21N3O2
• Molecular Mass: 335.39964
• Monoisotopic Mass: 335.16337693
• SMILES: c1(C(=O)N(C2CC2)Cc2cc3c([nH]cc3)cc2)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)N(C1CC1)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C20H21N3O2/c1-12-9-17(19(24)22-13(12)2)20(25)23(16-4-5-16)11-14-3-6-18-15(10-14)7-8-21-18/h3,6-10,16,21H,4-5,11H2,1-2H3,(H,22,24)
• InChIKey: URSZXSMKPJDPAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.002453
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9787465
• LogD (pH = 7.4): 1.978652
• Log P: 1.9787481
• Molar Refractivity: 98.7466 cm^3
• Polarizability: 38.11009 Å^3
• Polar Surface Area: 65.2 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: 1.58
• LOG S: -3.0
• Polar Surface Area: 68.96 Å^2
• Rotatable Bonds: 4