2-(2-aminoethyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]quinazolin-4-amine

• ChemBase ID: 861556
• Molecular Formular: C14H17N7S
• Molecular Mass: 315.39668
• Monoisotopic Mass: 315.12661458
• SMILES: n1c([nH]nc1)SCCNc1nc(nc2c1cccc2)CCN
• Canonical SMILES: NCCc1nc(NCCSc2ncn[nH]2)c2c(n1)cccc2
• InChI: InChI=1S/C14H17N7S/c15-6-5-12-19-11-4-2-1-3-10(11)13(20-12)16-7-8-22-14-17-9-18-21-14/h1-4,9H,5-8,15H2,(H,16,19,20)(H,17,18,21)
• InChIKey: GAVHMNBMFPHFEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]quinazolin-4-amine
• IUPAC Traditional name: 2-(2-aminoethyl)-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]quinazolin-4-amine
• Synonyms: 2-(2-aminoethyl)-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]quinazolin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.403535
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.1525024
• LogD (pH = 7.4): 0.06668358
• Log P: 0.26519367
• Molar Refractivity: 91.3772 cm^3
• Polarizability: 34.586338 Å^3
• Polar Surface Area: 105.4 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: 1.76
• LOG S: -1.99
• Polar Surface Area: 105.4 Å^2
• Rotatable Bonds: 7