N2,N2,6-trimethyl-N4-[2-(1H-1,2,3-triazol-1-yl)ethyl]pyrimidine-2,4-diamine

• ChemBase ID: 537250
• Molecular Formular: C11H17N7
• Molecular Mass: 247.29958
• Monoisotopic Mass: 247.15454358
• SMILES: c1(nc(cc(n1)C)NCCn1nncc1)N(C)C
• Canonical SMILES: Cc1cc(NCCn2nncc2)nc(n1)N(C)C
• InChI: InChI=1S/C11H17N7/c1-9-8-10(15-11(14-9)17(2)3)12-4-6-18-7-5-13-16-18/h5,7-8H,4,6H2,1-3H3,(H,12,14,15)
• InChIKey: ITRKOGUZXRLFRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2,N2,6-trimethyl-N4-[2-(1H-1,2,3-triazol-1-yl)ethyl]pyrimidine-2,4-diamine
• IUPAC Traditional name: N2,N2,6-trimethyl-N4-[2-(1,2,3-triazol-1-yl)ethyl]pyrimidine-2,4-diamine
• Synonyms: N~2~,N~2~,6-trimethyl-N~4~-[2-(1H-1,2,3-triazol-1-yl)ethyl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.9070347
• LogD (pH = 7.4): 0.33394533
• Log P: 0.88387626
• Molar Refractivity: 83.5451 cm^3
• Polarizability: 25.41892 Å^3
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.41
• LOG S: -2.2
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 5