2-(2-aminoethyl)-N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)quinazolin-4-amine

• ChemBase ID: 503201
• Molecular Formular: C18H21N5S
• Molecular Mass: 339.45784
• Monoisotopic Mass: 339.1517667
• SMILES: n1c(sc2c1CCC2)CCNc1nc(nc2c1cccc2)CCN
• Canonical SMILES: NCCc1nc(NCCc2sc3c(n2)CCC3)c2c(n1)cccc2
• InChI: InChI=1S/C18H21N5S/c19-10-8-16-21-13-5-2-1-4-12(13)18(23-16)20-11-9-17-22-14-6-3-7-15(14)24-17/h1-2,4-5H,3,6-11,19H2,(H,20,21,23)
• InChIKey: KQEKILIZFRGIBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethyl)-N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)quinazolin-4-amine
• IUPAC Traditional name: 2-(2-aminoethyl)-N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)quinazolin-4-amine
• Synonyms: 2-(2-aminoethyl)-N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]quinazolin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.02874134
• LogD (pH = 7.4): 1.1265799
• Log P: 3.1268306
• Molar Refractivity: 98.2342 cm^3
• Polarizability: 37.916412 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.63
• LOG S: -2.91
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 6