2-(2-aminoethyl)-N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}quinazolin-4-amine

• ChemBase ID: 378246
• Molecular Formular: C21H22N6O
• Molecular Mass: 374.43898
• Monoisotopic Mass: 374.18550935
• SMILES: c1(nc(nc2c1cccc2)CCN)NCc1c(n[nH]c1)c1ccc(cc1)OC
• Canonical SMILES: NCCc1nc(NCc2c[nH]nc2c2ccc(cc2)OC)c2c(n1)cccc2
• InChI: InChI=1S/C21H22N6O/c1-28-16-8-6-14(7-9-16)20-15(13-24-27-20)12-23-21-17-4-2-3-5-18(17)25-19(26-21)10-11-22/h2-9,13H,10-12,22H2,1H3,(H,24,27)(H,23,25,26)
• InChIKey: UCKNXHJPNVGWHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.525903
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.13854602
• LogD (pH = 7.4): 1.2879757
• Log P: 3.287945
• Molar Refractivity: 111.5187 cm^3
• Polarizability: 44.073177 Å^3
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.55
• LOG S: -3.1
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 7