4-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]quinazoline

• ChemBase ID: 477394
• Molecular Formular: C18H18N4OS
• Molecular Mass: 338.42672
• Monoisotopic Mass: 338.12013222
• SMILES: c1(c2c(ncn1)cccc2)N1CCN(C(=O)c2c(ccs2)C)CC1
• Canonical SMILES: Cc1ccsc1C(=O)N1CCN(CC1)c1ncnc2c1cccc2
• InChI: InChI=1S/C18H18N4OS/c1-13-6-11-24-16(13)18(23)22-9-7-21(8-10-22)17-14-4-2-3-5-15(14)19-12-20-17/h2-6,11-12H,7-10H2,1H3
• InChIKey: XCYQSAIDXCTEPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]quinazoline
• IUPAC Traditional name: 4-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]quinazoline
• Synonyms: 4-{4-[(3-methyl-2-thienyl)carbonyl]-1-piperazinyl}quinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4155793
• LogD (pH = 7.4): 3.4811494
• Log P: 3.482055
• Molar Refractivity: 96.4655 cm^3
• Polarizability: 36.670685 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.88
• LOG S: -3.27
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2