N2-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]pyrimidine-2,4-diamine

• ChemBase ID: 601868
• Molecular Formular: C16H18FN5
• Molecular Mass: 299.3460232
• Monoisotopic Mass: 299.15462382
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNc1nc(ccn1)N)F
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNc1nccc(n1)N)F
• InChI: InChI=1S/C16H18FN5/c1-3-13-9(2)12-7-11(17)6-10(15(12)21-13)8-20-16-19-5-4-14(18)22-16/h4-7,21H,3,8H2,1-2H3,(H3,18,19,20,22)
• InChIKey: FTUGDXNZORMDBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]pyrimidine-2,4-diamine
• IUPAC Traditional name: N2-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]pyrimidine-2,4-diamine
• Synonyms: N~2~-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7656355
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8542608
• LogD (pH = 7.4): 2.9238095
• Log P: 3.1682734
• Molar Refractivity: 88.5064 cm^3
• Polarizability: 32.462906 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: 2.23
• LOG S: -3.29
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 4