3,5,7-trimethyl-N-[1-(pyrazin-2-yl)propan-2-yl]-1H-indole-2-carboxamide

• ChemBase ID: 334406
• Molecular Formular: C19H22N4O
• Molecular Mass: 322.40418
• Monoisotopic Mass: 322.17936134
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)NC(Cc1nccnc1)C
• Canonical SMILES: CC(NC(=O)c1[nH]c2c(c1C)cc(cc2C)C)Cc1cnccn1
• InChI: InChI=1S/C19H22N4O/c1-11-7-12(2)17-16(8-11)14(4)18(23-17)19(24)22-13(3)9-15-10-20-5-6-21-15/h5-8,10,13,23H,9H2,1-4H3,(H,22,24)
• InChIKey: DXQTUCYUIHFPBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5,7-trimethyl-N-[1-(pyrazin-2-yl)propan-2-yl]-1H-indole-2-carboxamide
• IUPAC Traditional name: 3,5,7-trimethyl-N-[1-(pyrazin-2-yl)propan-2-yl]-1H-indole-2-carboxamide
• Synonyms: 3,5,7-trimethyl-N-[1-methyl-2-(2-pyrazinyl)ethyl]-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.090417
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6307728
• LogD (pH = 7.4): 2.6307774
• Log P: 2.6307774
• Molar Refractivity: 95.0155 cm^3
• Polarizability: 36.99815 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.05
• LOG S: -4.16
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4