6-methyl-N4-{1-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}pyrimidine-2,4-diamine

• ChemBase ID: 400642
• Molecular Formular: C14H15N7O
• Molecular Mass: 297.3152
• Monoisotopic Mass: 297.13380814
• SMILES: n1c(onc1c1ccncc1)C(Nc1nc(nc(c1)C)N)C
• Canonical SMILES: Cc1cc(nc(n1)N)NC(c1onc(n1)c1ccncc1)C
• InChI: InChI=1S/C14H15N7O/c1-8-7-11(19-14(15)17-8)18-9(2)13-20-12(21-22-13)10-3-5-16-6-4-10/h3-7,9H,1-2H3,(H3,15,17,18,19)
• InChIKey: ZWDPQTKPTXLJKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-N4-{1-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}pyrimidine-2,4-diamine
• IUPAC Traditional name: 6-methyl-N4-{1-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}pyrimidine-2,4-diamine
• Synonyms: 6-methyl-N~4~-[1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)ethyl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.184576
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.23160174
• LogD (pH = 7.4): 0.86535525
• Log P: 1.5883656
• Molar Refractivity: 94.7713 cm^3
• Polarizability: 30.371967 Å^3
• Polar Surface Area: 115.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.97
• LOG S: -2.84
• Polar Surface Area: 115.64 Å^2
• Rotatable Bonds: 4