2-(2-aminoethyl)-N-[2-(diethylamino)-2-(furan-2-yl)ethyl]quinazolin-4-amine

• ChemBase ID: 499045
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: c1(nc(nc2c1cccc2)CCN)NCC(c1occc1)N(CC)CC
• Canonical SMILES: NCCc1nc(NCC(c2ccco2)N(CC)CC)c2c(n1)cccc2
• InChI: InChI=1S/C20H27N5O/c1-3-25(4-2)17(18-10-7-13-26-18)14-22-20-15-8-5-6-9-16(15)23-19(24-20)11-12-21/h5-10,13,17H,3-4,11-12,14,21H2,1-2H3,(H,22,23,24)
• InChIKey: ILTJPWXSGSSNDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethyl)-N-[2-(diethylamino)-2-(furan-2-yl)ethyl]quinazolin-4-amine
• IUPAC Traditional name: 2-(2-aminoethyl)-N-[2-(diethylamino)-2-(furan-2-yl)ethyl]quinazolin-4-amine
• Synonyms: N~2~-[2-(2-aminoethyl)quinazolin-4-yl]-N~1~,N~1~-diethyl-1-(2-furyl)ethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.181116
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.1337168
• LogD (pH = 7.4): -0.2112473
• Log P: 2.9495637
• Molar Refractivity: 106.1813 cm^3
• Polarizability: 41.37147 Å^3
• Polar Surface Area: 80.21 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.25
• LOG S: -3.55
• Polar Surface Area: 80.21 Å^2
• Rotatable Bonds: 9