N4-[(5-ethylpyridin-2-yl)methyl]-N4-methyl-6-(pyrrolidin-1-yl)pyrimidine-2,4-diamine

• ChemBase ID: 619099
• Molecular Formular: C17H24N6
• Molecular Mass: 312.41266
• Monoisotopic Mass: 312.2062448
• SMILES: n1c(cc(nc1N)N(Cc1ncc(cc1)CC)C)N1CCCC1
• Canonical SMILES: CCc1ccc(nc1)CN(c1cc(nc(n1)N)N1CCCC1)C
• InChI: InChI=1S/C17H24N6/c1-3-13-6-7-14(19-11-13)12-22(2)15-10-16(21-17(18)20-15)23-8-4-5-9-23/h6-7,10-11H,3-5,8-9,12H2,1-2H3,(H2,18,20,21)
• InChIKey: OILMDAHSHHGXQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[(5-ethylpyridin-2-yl)methyl]-N4-methyl-6-(pyrrolidin-1-yl)pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-[(5-ethylpyridin-2-yl)methyl]-N4-methyl-6-(pyrrolidin-1-yl)pyrimidine-2,4-diamine
• Synonyms: N~4~-[(5-ethylpyridin-2-yl)methyl]-N~4~-methyl-6-pyrrolidin-1-ylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.026182
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9391389
• LogD (pH = 7.4): 3.1507628
• Log P: 3.2566583
• Molar Refractivity: 95.9696 cm^3
• Polarizability: 34.5663 Å^3
• Polar Surface Area: 71.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.42
• LOG S: -3.1
• Polar Surface Area: 71.17 Å^2
• Rotatable Bonds: 5