2-(2-aminoethyl)-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]quinazolin-4-amine

• ChemBase ID: 529277
• Molecular Formular: C20H22N4O
• Molecular Mass: 334.41488
• Monoisotopic Mass: 334.17936134
• SMILES: c1(nc(nc2c1cccc2)CCN)NCc1cc2c(OC(C2)C)cc1
• Canonical SMILES: NCCc1nc(NCc2ccc3c(c2)CC(O3)C)c2c(n1)cccc2
• InChI: InChI=1S/C20H22N4O/c1-13-10-15-11-14(6-7-18(15)25-13)12-22-20-16-4-2-3-5-17(16)23-19(24-20)8-9-21/h2-7,11,13H,8-10,12,21H2,1H3,(H,22,23,24)
• InChIKey: QHQJWWWWSIOBSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethyl)-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]quinazolin-4-amine
• IUPAC Traditional name: 2-(2-aminoethyl)-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]quinazolin-4-amine
• Synonyms: 2-(2-aminoethyl)-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]quinazolin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.84274
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.2298216
• LogD (pH = 7.4): 1.3791456
• Log P: 3.3791194
• Molar Refractivity: 100.7955 cm^3
• Polarizability: 39.175365 Å^3
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.19
• LOG S: -3.36
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 5