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

• ChemBase ID: 570626
• Molecular Formular: C12H19N7
• Molecular Mass: 261.32616
• Monoisotopic Mass: 261.17019364
• SMILES: n1c(c(cnc1N)CC)NCc1n(cnn1)CCC
• Canonical SMILES: CCCn1cnnc1CNc1nc(N)ncc1CC
• InChI: InChI=1S/C12H19N7/c1-3-5-19-8-16-18-10(19)7-14-11-9(4-2)6-15-12(13)17-11/h6,8H,3-5,7H2,1-2H3,(H3,13,14,15,17)
• InChIKey: ROOYAYSJTVZKHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-N4-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine
• IUPAC Traditional name: 5-ethyl-N4-[(4-propyl-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine
• Synonyms: 5-ethyl-N~4~-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.216595
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.49560866
• LogD (pH = 7.4): 0.5771845
• Log P: 0.74654555
• Molar Refractivity: 78.7981 cm^3
• Polarizability: 27.255713 Å^3
• Polar Surface Area: 94.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.58
• LOG S: -1.73
• Polar Surface Area: 94.54 Å^2
• Rotatable Bonds: 6