6-ethyl-N4,5-dimethyl-N4-[(3-methylpyridin-4-yl)methyl]pyrimidine-2,4-diamine

• ChemBase ID: 549999
• Molecular Formular: C15H21N5
• Molecular Mass: 271.36074
• Monoisotopic Mass: 271.1796957
• SMILES: c1(nc(nc(c1C)CC)N)N(Cc1c(cncc1)C)C
• Canonical SMILES: CCc1nc(N)nc(c1C)N(Cc1ccncc1C)C
• InChI: InChI=1S/C15H21N5/c1-5-13-11(3)14(19-15(16)18-13)20(4)9-12-6-7-17-8-10(12)2/h6-8H,5,9H2,1-4H3,(H2,16,18,19)
• InChIKey: JPCRKZWUFGZWMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-N4,5-dimethyl-N4-[(3-methylpyridin-4-yl)methyl]pyrimidine-2,4-diamine
• IUPAC Traditional name: 6-ethyl-N4,5-dimethyl-N4-[(3-methylpyridin-4-yl)methyl]pyrimidine-2,4-diamine
• Synonyms: 6-ethyl-N~4~,5-dimethyl-N~4~-[(3-methylpyridin-4-yl)methyl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.781488
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9735325
• LogD (pH = 7.4): 2.551202
• Log P: 2.9676464
• Molar Refractivity: 83.8673 cm^3
• Polarizability: 30.32109 Å^3
• Polar Surface Area: 67.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.0
• LOG S: -1.94
• Polar Surface Area: 67.93 Å^2
• Rotatable Bonds: 4