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

• ChemBase ID: 505145
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: n1c(c2c(nc1N)CCCC2)NCCc1nc(no1)Cc1ccccc1
• Canonical SMILES: Nc1nc(NCCc2onc(n2)Cc2ccccc2)c2c(n1)CCCC2
• InChI: InChI=1S/C19H22N6O/c20-19-22-15-9-5-4-8-14(15)18(24-19)21-11-10-17-23-16(25-26-17)12-13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-12H2,(H3,20,21,22,24)
• InChIKey: RVXBVFHZZRYXBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 36.968166 Å^3
• Polar Surface Area: 102.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 17.717295
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.8378043
• LogD (pH = 7.4): 3.1163833
• Log P: 3.5497766
• Molar Refractivity: 103.5358 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 102.75 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2
• Log P: 3.67
• LOG S: -4.88