N6-cyclopropyl-N4-methyl-N4-[2-(1H-pyrazol-1-yl)ethyl]pyrimidine-2,4,6-triamine

• ChemBase ID: 816707
• Molecular Formular: C13H19N7
• Molecular Mass: 273.33686
• Monoisotopic Mass: 273.17019364
• SMILES: n1c(cc(nc1N)NC1CC1)N(CCn1nccc1)C
• Canonical SMILES: Nc1nc(cc(n1)NC1CC1)N(CCn1cccn1)C
• InChI: InChI=1S/C13H19N7/c1-19(7-8-20-6-2-5-15-20)12-9-11(16-10-3-4-10)17-13(14)18-12/h2,5-6,9-10H,3-4,7-8H2,1H3,(H3,14,16,17,18)
• InChIKey: JEPJWRSEAWGQTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N6-cyclopropyl-N4-methyl-N4-[2-(1H-pyrazol-1-yl)ethyl]pyrimidine-2,4,6-triamine
• IUPAC Traditional name: N6-cyclopropyl-N4-methyl-N4-[2-(pyrazol-1-yl)ethyl]pyrimidine-2,4,6-triamine
• Synonyms: N~6~-cyclopropyl-N~4~-methyl-N~4~-[2-(1H-pyrazol-1-yl)ethyl]pyrimidine-2,4,6-triamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.054209
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.032090433
• LogD (pH = 7.4): 1.217695
• Log P: 1.364478
• Molar Refractivity: 92.8217 cm^3
• Polarizability: 28.610947 Å^3
• Polar Surface Area: 84.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.96
• LOG S: -2.87
• Polar Surface Area: 84.89 Å^2
• Rotatable Bonds: 6