N2-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-5-fluoro-N4,N4-dimethylpyrimidine-2,4-diamine

• ChemBase ID: 599636
• Molecular Formular: C17H22FN5
• Molecular Mass: 315.3884832
• Monoisotopic Mass: 315.18592395
• SMILES: n1c(c(cnc1NCCCN1c2c(CC1)cccc2)F)N(C)C
• Canonical SMILES: CN(c1nc(NCCCN2CCc3c2cccc3)ncc1F)C
• InChI: InChI=1S/C17H22FN5/c1-22(2)16-14(18)12-20-17(21-16)19-9-5-10-23-11-8-13-6-3-4-7-15(13)23/h3-4,6-7,12H,5,8-11H2,1-2H3,(H,19,20,21)
• InChIKey: VUVDNKMOYSIROF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-5-fluoro-N4,N4-dimethylpyrimidine-2,4-diamine
• IUPAC Traditional name: N2-[3-(2,3-dihydroindol-1-yl)propyl]-5-fluoro-N4,N4-dimethylpyrimidine-2,4-diamine
• Synonyms: N~2~-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-5-fluoro-N~4~,N~4~-dimethylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.365036
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8033538
• LogD (pH = 7.4): 3.0521877
• Log P: 3.0561159
• Molar Refractivity: 94.5132 cm^3
• Polarizability: 33.298927 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.97
• LOG S: -4.54
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 6