N4-ethyl-N2-[(5-methylpyrazin-2-yl)methyl]pyrimidine-2,4-diamine

• ChemBase ID: 679236
• Molecular Formular: C12H16N6
• Molecular Mass: 244.29564
• Monoisotopic Mass: 244.14364454
• SMILES: n1c(nccc1NCC)NCc1ncc(nc1)C
• Canonical SMILES: CCNc1ccnc(n1)NCc1cnc(cn1)C
• InChI: InChI=1S/C12H16N6/c1-3-13-11-4-5-14-12(18-11)17-8-10-7-15-9(2)6-16-10/h4-7H,3,8H2,1-2H3,(H2,13,14,17,18)
• InChIKey: MCXSYQLHGWEGHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-ethyl-N2-[(5-methylpyrazin-2-yl)methyl]pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-ethyl-N2-[(5-methylpyrazin-2-yl)methyl]pyrimidine-2,4-diamine
• Synonyms: N~4~-ethyl-N~2~-[(5-methylpyrazin-2-yl)methyl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.081874
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1433642
• LogD (pH = 7.4): -0.06707626
• Log P: 0.12731354
• Molar Refractivity: 72.4861 cm^3
• Polarizability: 25.909002 Å^3
• Polar Surface Area: 75.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.33
• LOG S: -2.12
• Polar Surface Area: 75.62 Å^2
• Rotatable Bonds: 5