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

• ChemBase ID: 401592
• Molecular Formular: C14H16N8O
• Molecular Mass: 312.32984
• Monoisotopic Mass: 312.14470717
• SMILES: c1(nc(on1)CNc1nc(nc(c1)C(C)C)N)c1ncccn1
• Canonical SMILES: Nc1nc(NCc2onc(n2)c2ncccn2)cc(n1)C(C)C
• InChI: InChI=1S/C14H16N8O/c1-8(2)9-6-10(20-14(15)19-9)18-7-11-21-13(22-23-11)12-16-4-3-5-17-12/h3-6,8H,7H2,1-2H3,(H3,15,18,19,20)
• InChIKey: VWDBCEMNGYKASE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.542421
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.5123263
• LogD (pH = 7.4): 1.7615447
• Log P: 2.256123
• Molar Refractivity: 108.5749 cm^3
• Polarizability: 30.71991 Å^3
• Polar Surface Area: 128.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.55
• LOG S: -2.63
• Polar Surface Area: 128.53 Å^2
• Rotatable Bonds: 5