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

• ChemBase ID: 550878
• Molecular Formular: C17H23N7O
• Molecular Mass: 341.41082
• Monoisotopic Mass: 341.19640839
• SMILES: n1c(c2c(nc1CCN)cccc2)NCCc1n(cnn1)CCOC
• Canonical SMILES: COCCn1cnnc1CCNc1nc(CCN)nc2c1cccc2
• InChI: InChI=1S/C17H23N7O/c1-25-11-10-24-12-20-23-16(24)7-9-19-17-13-4-2-3-5-14(13)21-15(22-17)6-8-18/h2-5,12H,6-11,18H2,1H3,(H,19,21,22)
• InChIKey: UIPLTXGYHDPCRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.8121104
• LogD (pH = 7.4): -1.6611538
• Log P: 0.33903933
• Molar Refractivity: 99.7415 cm^3
• Polarizability: 37.583103 Å^3
• Polar Surface Area: 103.77 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.54
• LOG S: -1.53
• Polar Surface Area: 103.77 Å^2
• Rotatable Bonds: 9