N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}pyrazin-2-amine

• ChemBase ID: 502402
• Molecular Formular: C20H17FN4
• Molecular Mass: 332.3741832
• Monoisotopic Mass: 332.14372478
• SMILES: c1([nH]c2c(c1C)cc(CNc1nccnc1)cc2)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1[nH]c2c(c1C)cc(cc2)CNc1cnccn1
• InChI: InChI=1S/C20H17FN4/c1-13-17-10-14(11-24-19-12-22-8-9-23-19)2-7-18(17)25-20(13)15-3-5-16(21)6-4-15/h2-10,12,25H,11H2,1H3,(H,23,24)
• InChIKey: ONSOZXJSCANTFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}pyrazin-2-amine
• IUPAC Traditional name: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}pyrazin-2-amine
• Synonyms: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}pyrazin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.119234
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6515837
• LogD (pH = 7.4): 3.6517198
• Log P: 3.6517215
• Molar Refractivity: 98.2219 cm^3
• Polarizability: 38.70117 Å^3
• Polar Surface Area: 53.6 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: 3.35
• LOG S: -4.49
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 4