3-(4-methyl-1,3-thiazol-5-yl)-1-[4-(quinazolin-4-yl)piperazin-1-yl]propan-1-one

• ChemBase ID: 548156
• Molecular Formular: C19H21N5OS
• Molecular Mass: 367.46794
• Monoisotopic Mass: 367.14668132
• SMILES: c1(c2c(ncn1)cccc2)N1CCN(C(=O)CCc2c(ncs2)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncnc2c1cccc2)CCc1scnc1C
• InChI: InChI=1S/C19H21N5OS/c1-14-17(26-13-22-14)6-7-18(25)23-8-10-24(11-9-23)19-15-4-2-3-5-16(15)20-12-21-19/h2-5,12-13H,6-11H2,1H3
• InChIKey: UQEKZZIGXJNEHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-1,3-thiazol-5-yl)-1-[4-(quinazolin-4-yl)piperazin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(4-methyl-1,3-thiazol-5-yl)-1-[4-(quinazolin-4-yl)piperazin-1-yl]propan-1-one
• Synonyms: 4-{4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1-piperazinyl}quinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3362792
• LogD (pH = 7.4): 2.402179
• Log P: 2.4030888
• Molar Refractivity: 102.9248 cm^3
• Polarizability: 39.67865 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.3
• LOG S: -2.99
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4