N4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6-(propan-2-yl)pyrimidine-2,4-diamine

• ChemBase ID: 672140
• Molecular Formular: C12H19N7
• Molecular Mass: 261.32616
• Monoisotopic Mass: 261.17019364
• SMILES: c1(nc([nH]n1)C)C(Nc1nc(nc(c1)C(C)C)N)C
• Canonical SMILES: Nc1nc(cc(n1)C(C)C)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C12H19N7/c1-6(2)9-5-10(17-12(13)16-9)14-7(3)11-15-8(4)18-19-11/h5-7H,1-4H3,(H,15,18,19)(H3,13,14,16,17)
• InChIKey: ASKUIHLLPXBSSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6-(propan-2-yl)pyrimidine-2,4-diamine
• IUPAC Traditional name: 6-isopropyl-N4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]pyrimidine-2,4-diamine
• Synonyms: 6-isopropyl-N~4~-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.048529
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.26974145
• LogD (pH = 7.4): 1.5156395
• Log P: 1.7879701
• Molar Refractivity: 77.5883 cm^3
• Polarizability: 27.246914 Å^3
• Polar Surface Area: 105.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.35
• LOG S: -1.6
• Polar Surface Area: 105.4 Å^2
• Rotatable Bonds: 4