N4-[(5-fluoro-2,3-dimethyl-1H-indol-7-yl)methyl]-6-methylpyrimidine-2,4-diamine

• ChemBase ID: 566370
• Molecular Formular: C16H18FN5
• Molecular Mass: 299.3460232
• Monoisotopic Mass: 299.15462382
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNc1nc(nc(c1)C)N)F
• Canonical SMILES: Cc1cc(NCc2cc(F)cc3c2[nH]c(c3C)C)nc(n1)N
• InChI: InChI=1S/C16H18FN5/c1-8-4-14(22-16(18)20-8)19-7-11-5-12(17)6-13-9(2)10(3)21-15(11)13/h4-6,21H,7H2,1-3H3,(H3,18,19,20,22)
• InChIKey: OCDONXKGUDFMQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[(5-fluoro-2,3-dimethyl-1H-indol-7-yl)methyl]-6-methylpyrimidine-2,4-diamine
• IUPAC Traditional name: N4-[(5-fluoro-2,3-dimethyl-1H-indol-7-yl)methyl]-6-methylpyrimidine-2,4-diamine
• Synonyms: N~4~-[(5-fluoro-2,3-dimethyl-1H-indol-7-yl)methyl]-6-methylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.854366
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.9201534
• LogD (pH = 7.4): 2.0088232
• Log P: 2.777121
• Molar Refractivity: 88.5739 cm^3
• Polarizability: 32.385487 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 3.63
• LOG S: -4.48
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 3