N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-5-fluoropyrimidin-2-amine

• ChemBase ID: 518628
• Molecular Formular: C15H15FN4
• Molecular Mass: 270.3048032
• Monoisotopic Mass: 270.12807472
• SMILES: [nH]1c(c(c2c1ccc(c2)CNc1ncc(cn1)F)C)C
• Canonical SMILES: Fc1cnc(nc1)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C15H15FN4/c1-9-10(2)20-14-4-3-11(5-13(9)14)6-17-15-18-7-12(16)8-19-15/h3-5,7-8,20H,6H2,1-2H3,(H,17,18,19)
• InChIKey: UUJWXPZQUXZEBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-5-fluoropyrimidin-2-amine
• IUPAC Traditional name: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-5-fluoropyrimidin-2-amine
• Synonyms: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-5-fluoropyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.947441
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8801918
• LogD (pH = 7.4): 2.880219
• Log P: 2.8802195
• Molar Refractivity: 78.9685 cm^3
• Polarizability: 29.48694 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.89
• LOG S: -3.64
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 3