2-(2-aminoethyl)-N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}quinazolin-4-amine

• ChemBase ID: 693996
• Molecular Formular: C17H23N7S
• Molecular Mass: 357.47642
• Monoisotopic Mass: 357.17356477
• SMILES: n1(c(nnc1C)SCCNc1nc(nc2c1cccc2)CCN)CC
• Canonical SMILES: NCCc1nc(NCCSc2nnc(n2CC)C)c2c(n1)cccc2
• InChI: InChI=1S/C17H23N7S/c1-3-24-12(2)22-23-17(24)25-11-10-19-16-13-6-4-5-7-14(13)20-15(21-16)8-9-18/h4-7H,3,8-11,18H2,1-2H3,(H,19,20,21)
• InChIKey: UQFSBPIFHRCVQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethyl)-N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}quinazolin-4-amine
• IUPAC Traditional name: 2-(2-aminoethyl)-N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}quinazolin-4-amine
• Synonyms: 2-(2-aminoethyl)-N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}quinazolin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3085912
• LogD (pH = 7.4): -0.1579601
• Log P: 1.8422109
• Molar Refractivity: 105.7727 cm^3
• Polarizability: 39.965057 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: 1.28
• LOG S: -1.89
• Polar Surface Area: 94.54 Å^2
• Rotatable Bonds: 8