5-fluoro-N4-methyl-N2-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)pyrimidine-2,4-diamine

• ChemBase ID: 533459
• Molecular Formular: C19H19FN6
• Molecular Mass: 350.3927632
• Monoisotopic Mass: 350.16552286
• SMILES: n1c(NC2c3c(nc(nc3)c3ccccc3)CCC2)ncc(c1NC)F
• Canonical SMILES: CNc1nc(ncc1F)NC1CCCc2c1cnc(n2)c1ccccc1
• InChI: InChI=1S/C19H19FN6/c1-21-18-14(20)11-23-19(26-18)25-16-9-5-8-15-13(16)10-22-17(24-15)12-6-3-2-4-7-12/h2-4,6-7,10-11,16H,5,8-9H2,1H3,(H2,21,23,25,26)
• InChIKey: DJSIEGYOFAIDKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-N4-methyl-N2-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)pyrimidine-2,4-diamine
• IUPAC Traditional name: 5-fluoro-N4-methyl-N2-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)pyrimidine-2,4-diamine
• Synonyms: 5-fluoro-N~4~-methyl-N~2~-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.428451
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.3299625
• LogD (pH = 7.4): 3.523439
• Log P: 3.5266335
• Molar Refractivity: 112.0318 cm^3
• Polarizability: 36.950203 Å^3
• Polar Surface Area: 75.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.45
• LOG S: -3.85
• Polar Surface Area: 75.62 Å^2
• Rotatable Bonds: 4