N4-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}pyrimidine-4,6-diamine

• ChemBase ID: 690240
• Molecular Formular: C20H18FN5
• Molecular Mass: 347.3888232
• Monoisotopic Mass: 347.15462382
• SMILES: c1([nH]c2c(c1C)cc(CNc1ncnc(c1)N)cc2)c1c(F)cccc1
• Canonical SMILES: Nc1ncnc(c1)NCc1ccc2c(c1)c(C)c([nH]2)c1ccccc1F
• InChI: InChI=1S/C20H18FN5/c1-12-15-8-13(10-23-19-9-18(22)24-11-25-19)6-7-17(15)26-20(12)14-4-2-3-5-16(14)21/h2-9,11,26H,10H2,1H3,(H3,22,23,24,25)
• InChIKey: RGUZXEOQRNELIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}pyrimidine-4,6-diamine
• IUPAC Traditional name: N4-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}pyrimidine-4,6-diamine
• Synonyms: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}pyrimidine-4,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.635205
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.3257813
• LogD (pH = 7.4): 3.6669197
• Log P: 3.9290876
• Molar Refractivity: 104.2139 cm^3
• Polarizability: 39.82573 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 3.86
• LOG S: -5.03
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 4