N4-ethyl-N2-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]pyrimidine-2,4-diamine

• ChemBase ID: 829674
• Molecular Formular: C12H19N7
• Molecular Mass: 261.32616
• Monoisotopic Mass: 261.17019364
• SMILES: n1c(nccc1NCC)NCCc1n(cnn1)CC
• Canonical SMILES: CCNc1ccnc(n1)NCCc1nncn1CC
• InChI: InChI=1S/C12H19N7/c1-3-13-10-5-7-14-12(17-10)15-8-6-11-18-16-9-19(11)4-2/h5,7,9H,3-4,6,8H2,1-2H3,(H2,13,14,15,17)
• InChIKey: CQRRJPKWXGQLGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-ethyl-N2-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-ethyl-N2-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]pyrimidine-2,4-diamine
• Synonyms: N~4~-ethyl-N~2~-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.761264
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1310948
• LogD (pH = 7.4): -0.055191003
• Log P: 0.16155785
• Molar Refractivity: 79.5733 cm^3
• Polarizability: 27.2567 Å^3
• Polar Surface Area: 80.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.86
• LOG S: -1.84
• Polar Surface Area: 80.55 Å^2
• Rotatable Bonds: 7