2-(2-aminoethyl)-N-{[4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}quinazolin-4-amine

• ChemBase ID: 565908
• Molecular Formular: C21H23N7
• Molecular Mass: 373.45422
• Monoisotopic Mass: 373.20149377
• SMILES: c1(nc(nc2c1cccc2)CCN)NCc1n(cnn1)CCc1ccccc1
• Canonical SMILES: NCCc1nc(NCc2nncn2CCc2ccccc2)c2c(n1)cccc2
• InChI: InChI=1S/C21H23N7/c22-12-10-19-25-18-9-5-4-8-17(18)21(26-19)23-14-20-27-24-15-28(20)13-11-16-6-2-1-3-7-16/h1-9,15H,10-14,22H2,(H,23,25,26)
• InChIKey: USECYQZCHSXIDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.737734
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.8811041
• LogD (pH = 7.4): 0.26763794
• Log P: 2.2674654
• Molar Refractivity: 113.3662 cm^3
• Polarizability: 42.823265 Å^3
• Polar Surface Area: 94.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.35
• LOG S: -2.06
• Polar Surface Area: 94.54 Å^2
• Rotatable Bonds: 8