2-({2-[(5-ethyl-2-methylpyrimidin-4-yl)amino]ethyl}amino)-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 486258
• Molecular Formular: C14H20N6O
• Molecular Mass: 288.3482
• Monoisotopic Mass: 288.16985929
• SMILES: [nH]1c(nc(cc1=O)C)NCCNc1nc(ncc1CC)C
• Canonical SMILES: CCc1cnc(nc1NCCNc1nc(C)cc(=O)[nH]1)C
• InChI: InChI=1S/C14H20N6O/c1-4-11-8-17-10(3)19-13(11)15-5-6-16-14-18-9(2)7-12(21)20-14/h7-8H,4-6H2,1-3H3,(H,15,17,19)(H2,16,18,20,21)
• InChIKey: RDIWBQAXHKRGNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[(5-ethyl-2-methylpyrimidin-4-yl)amino]ethyl}amino)-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-({2-[(5-ethyl-2-methylpyrimidin-4-yl)amino]ethyl}amino)-6-methyl-3H-pyrimidin-4-one
• Synonyms: 2-({2-[(5-ethyl-2-methylpyrimidin-4-yl)amino]ethyl}amino)-6-methylpyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.102519
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.8288191
• LogD (pH = 7.4): 1.5795535
• Log P: 1.6131288
• Molar Refractivity: 84.2694 cm^3
• Polarizability: 30.06162 Å^3
• Polar Surface Area: 91.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.74
• LOG S: -2.79
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 6