5-methyl-N4-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}pyrimidine-2,4-diamine

• ChemBase ID: 697667
• Molecular Formular: C12H13F3N6
• Molecular Mass: 298.2670296
• Monoisotopic Mass: 298.11537911
• SMILES: n1c(c(cnc1N)C)NCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: Cc1nc(CNc2nc(N)ncc2C)nc(c1)C(F)(F)F
• InChI: InChI=1S/C12H13F3N6/c1-6-4-18-11(16)21-10(6)17-5-9-19-7(2)3-8(20-9)12(13,14)15/h3-4H,5H2,1-2H3,(H3,16,17,18,21)
• InChIKey: RCQWSSKULSVVQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N4-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}pyrimidine-2,4-diamine
• IUPAC Traditional name: 5-methyl-N4-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}pyrimidine-2,4-diamine
• Synonyms: 5-methyl-N~4~-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.236763
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0507114
• LogD (pH = 7.4): 2.0783484
• Log P: 2.2606242
• Molar Refractivity: 73.898 cm^3
• Polarizability: 25.251795 Å^3
• Polar Surface Area: 89.61 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: 1.98
• LOG S: -2.16
• Polar Surface Area: 89.61 Å^2
• Rotatable Bonds: 4