2-(2-aminoethyl)-N-{[5-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}quinazolin-4-amine

• ChemBase ID: 820513
• Molecular Formular: C18H18N6S
• Molecular Mass: 350.44072
• Monoisotopic Mass: 350.13136561
• SMILES: c1(c(CNc2nc(nc3c2cccc3)CCN)cn[nH]1)c1sccc1
• Canonical SMILES: NCCc1nc(NCc2cn[nH]c2c2cccs2)c2c(n1)cccc2
• InChI: InChI=1S/C18H18N6S/c19-8-7-16-22-14-5-2-1-4-13(14)18(23-16)20-10-12-11-21-24-17(12)15-6-3-9-25-15/h1-6,9,11H,7-8,10,19H2,(H,21,24)(H,20,22,23)
• InChIKey: UTAPYHHWVSVXIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethyl)-N-{[5-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}quinazolin-4-amine
• IUPAC Traditional name: 2-(2-aminoethyl)-N-{[3-(thiophen-2-yl)-2H-pyrazol-4-yl]methyl}quinazolin-4-amine
• Synonyms: 2-(2-aminoethyl)-N-{[5-(2-thienyl)-1H-pyrazol-4-yl]methyl}quinazolin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.799578
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.5360162
• LogD (pH = 7.4): 0.6156721
• Log P: 1.9558691
• Molar Refractivity: 102.1949 cm^3
• Polarizability: 40.186184 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.43
• LOG S: -2.83
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 6