5-fluoro-N4,N4-dimethyl-N2-[2-methyl-1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]pyrimidine-2,4-diamine

• ChemBase ID: 418171
• Molecular Formular: C18H23FN6
• Molecular Mass: 342.4138232
• Monoisotopic Mass: 342.19682299
• SMILES: c1(nc2c([nH]1)ccc(c2)C)C(Nc1nc(c(cn1)F)N(C)C)C(C)C
• Canonical SMILES: CC(C(c1nc2c([nH]1)ccc(c2)C)Nc1ncc(c(n1)N(C)C)F)C
• InChI: InChI=1S/C18H23FN6/c1-10(2)15(16-21-13-7-6-11(3)8-14(13)22-16)23-18-20-9-12(19)17(24-18)25(4)5/h6-10,15H,1-5H3,(H,21,22)(H,20,23,24)
• InChIKey: BLOYSPCKSFDFEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-N4,N4-dimethyl-N2-[2-methyl-1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]pyrimidine-2,4-diamine
• IUPAC Traditional name: 5-fluoro-N4,N4-dimethyl-N2-[2-methyl-1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]pyrimidine-2,4-diamine
• Synonyms: 5-fluoro-N~4~,N~4~-dimethyl-N~2~-[2-methyl-1-(5-methyl-1H-benzimidazol-2-yl)propyl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.652269
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.7010202
• LogD (pH = 7.4): 4.093474
• Log P: 4.1000814
• Molar Refractivity: 99.2014 cm^3
• Polarizability: 37.18542 Å^3
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.76
• LOG S: -4.54
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 5