N2,N2,5,6-tetramethyl-N4-[3-(1H-1,2,4-triazol-1-yl)propyl]pyrimidine-2,4-diamine

• ChemBase ID: 430340
• Molecular Formular: C13H21N7
• Molecular Mass: 275.35274
• Monoisotopic Mass: 275.18584371
• SMILES: n1c(nc(c(c1NCCCn1ncnc1)C)C)N(C)C
• Canonical SMILES: Cc1nc(nc(c1C)NCCCn1cncn1)N(C)C
• InChI: InChI=1S/C13H21N7/c1-10-11(2)17-13(19(3)4)18-12(10)15-6-5-7-20-9-14-8-16-20/h8-9H,5-7H2,1-4H3,(H,15,17,18)
• InChIKey: UBGJPQLXYLTAMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2,N2,5,6-tetramethyl-N4-[3-(1H-1,2,4-triazol-1-yl)propyl]pyrimidine-2,4-diamine
• IUPAC Traditional name: N2,N2,5,6-tetramethyl-N4-[3-(1,2,4-triazol-1-yl)propyl]pyrimidine-2,4-diamine
• Synonyms: N~2~,N~2~,5,6-tetramethyl-N~4~-[3-(1H-1,2,4-triazol-1-yl)propyl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.55921316
• LogD (pH = 7.4): 0.7523468
• Log P: 1.1516136
• Molar Refractivity: 94.2688 cm^3
• Polarizability: 29.008543 Å^3
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.34
• LOG S: -3.21
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 6