N4-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-5,6,7,8-tetrahydroquinazoline-2,4-diamine

• ChemBase ID: 837579
• Molecular Formular: C16H24N6O
• Molecular Mass: 316.40136
• Monoisotopic Mass: 316.20115942
• SMILES: c1(nc(nc2c1CCCC2)N)NC(c1nc(no1)CC(C)C)C
• Canonical SMILES: CC(Cc1noc(n1)C(Nc1nc(N)nc2c1CCCC2)C)C
• InChI: InChI=1S/C16H24N6O/c1-9(2)8-13-20-15(23-22-13)10(3)18-14-11-6-4-5-7-12(11)19-16(17)21-14/h9-10H,4-8H2,1-3H3,(H3,17,18,19,21)
• InChIKey: QNCVMDXELFYALB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• IUPAC Traditional name: N4-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• Synonyms: N~4~-[1-(3-isobutyl-1,2,4-oxadiazol-5-yl)ethyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.45813
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.777077
• LogD (pH = 7.4): 3.075163
• Log P: 3.4545147
• Molar Refractivity: 92.3849 cm^3
• Polarizability: 32.997135 Å^3
• Polar Surface Area: 102.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.35
• LOG S: -4.05
• Polar Surface Area: 102.75 Å^2
• Rotatable Bonds: 5