N1-(2-butyl-6-methylpyrimidin-4-yl)-N2-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}ethane-1,2-diamine

• ChemBase ID: 350957
• Molecular Formular: C17H23N7O
• Molecular Mass: 341.41082
• Monoisotopic Mass: 341.19640839
• SMILES: c12nc(oc1ncnc2NCCNc1nc(nc(c1)C)CCCC)C
• Canonical SMILES: CCCCc1nc(NCCNc2ncnc3c2nc(o3)C)cc(n1)C
• InChI: InChI=1S/C17H23N7O/c1-4-5-6-13-22-11(2)9-14(24-13)18-7-8-19-16-15-17(21-10-20-16)25-12(3)23-15/h9-10H,4-8H2,1-3H3,(H,18,22,24)(H,19,20,21)
• InChIKey: TUGRSTZDGNUUKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N1-(2-butyl-6-methylpyrimidin-4-yl)-N2-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}ethane-1,2-diamine
• IUPAC Traditional name: N1-(2-butyl-6-methylpyrimidin-4-yl)-N2-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}ethane-1,2-diamine
• Synonyms: N-(2-butyl-6-methylpyrimidin-4-yl)-N'-(2-methyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)ethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.889325
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.0374384
• LogD (pH = 7.4): 2.315677
• Log P: 2.4363298
• Molar Refractivity: 98.5934 cm^3
• Polarizability: 35.979355 Å^3
• Polar Surface Area: 101.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.47
• LOG S: -4.65
• Polar Surface Area: 101.65 Å^2
• Rotatable Bonds: 8