2-(2-aminoethyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]quinazolin-4-amine

• ChemBase ID: 690210
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: n1c(c2c(nc1CCN)cccc2)NCCC1Oc2c(OC1)cccc2
• Canonical SMILES: NCCc1nc(NCCC2COc3c(O2)cccc3)c2c(n1)cccc2
• InChI: InChI=1S/C20H22N4O2/c21-11-9-19-23-16-6-2-1-5-15(16)20(24-19)22-12-10-14-13-25-17-7-3-4-8-18(17)26-14/h1-8,14H,9-13,21H2,(H,22,23,24)
• InChIKey: SULZYXQBVLUMAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]quinazolin-4-amine
• IUPAC Traditional name: 2-(2-aminoethyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]quinazolin-4-amine
• Synonyms: 2-(2-aminoethyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]quinazolin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.38078624
• LogD (pH = 7.4): 0.76957875
• Log P: 2.7697804
• Molar Refractivity: 101.5733 cm^3
• Polarizability: 39.91256 Å^3
• Polar Surface Area: 82.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.31
• LOG S: -3.58
• Polar Surface Area: 82.29 Å^2
• Rotatable Bonds: 6