2-(2-aminoethyl)-N-[2-(4-methylpiperazin-1-yl)butyl]quinazolin-4-amine

• ChemBase ID: 691440
• Molecular Formular: C19H30N6
• Molecular Mass: 342.4817
• Monoisotopic Mass: 342.25319499
• SMILES: c1(nc(nc2c1cccc2)CCN)NCC(N1CCN(CC1)C)CC
• Canonical SMILES: NCCc1nc(NCC(N2CCN(CC2)C)CC)c2c(n1)cccc2
• InChI: InChI=1S/C19H30N6/c1-3-15(25-12-10-24(2)11-13-25)14-21-19-16-6-4-5-7-17(16)22-18(23-19)8-9-20/h4-7,15H,3,8-14,20H2,1-2H3,(H,21,22,23)
• InChIKey: XJKUHWVFZSTOLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethyl)-N-[2-(4-methylpiperazin-1-yl)butyl]quinazolin-4-amine
• IUPAC Traditional name: 2-(2-aminoethyl)-N-[2-(4-methylpiperazin-1-yl)butyl]quinazolin-4-amine
• Synonyms: 2-(2-aminoethyl)-N-[2-(4-methylpiperazin-1-yl)butyl]quinazolin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.6233
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.9222589
• LogD (pH = 7.4): -0.99731416
• Log P: 2.1388936
• Molar Refractivity: 105.0033 cm^3
• Polarizability: 41.261726 Å^3
• Polar Surface Area: 70.31 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: 1.3
• LOG S: -1.8
• Polar Surface Area: 70.31 Å^2
• Rotatable Bonds: 7