2-(2-aminoethyl)-N-[(2,4-dimethoxyphenyl)methyl]quinazolin-4-amine

• ChemBase ID: 780037
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: c1(nc(nc2c1cccc2)CCN)NCc1c(cc(cc1)OC)OC
• Canonical SMILES: NCCc1nc(NCc2ccc(cc2OC)OC)c2c(n1)cccc2
• InChI: InChI=1S/C19H22N4O2/c1-24-14-8-7-13(17(11-14)25-2)12-21-19-15-5-3-4-6-16(15)22-18(23-19)9-10-20/h3-8,11H,9-10,12,20H2,1-2H3,(H,21,22,23)
• InChIKey: CJJUMEJJRXUIJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethyl)-N-[(2,4-dimethoxyphenyl)methyl]quinazolin-4-amine
• IUPAC Traditional name: 2-(2-aminoethyl)-N-[(2,4-dimethoxyphenyl)methyl]quinazolin-4-amine
• Synonyms: 2-(2-aminoethyl)-N-(2,4-dimethoxybenzyl)quinazolin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.67157
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.4086088
• LogD (pH = 7.4): 0.74068457
• Log P: 2.7406535
• Molar Refractivity: 99.5303 cm^3
• Polarizability: 38.79693 Å^3
• Polar Surface Area: 82.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.63
• LOG S: -2.91
• Polar Surface Area: 82.29 Å^2
• Rotatable Bonds: 7