N-methyl-4-[4-(quinazolin-4-yl)piperazine-1-carbonyl]-1,3-thiazol-2-amine

• ChemBase ID: 721093
• Molecular Formular: C17H18N6OS
• Molecular Mass: 354.42942
• Monoisotopic Mass: 354.12628023
• SMILES: c1(nc(sc1)NC)C(=O)N1CCN(c2c3c(ncn2)cccc3)CC1
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCN(CC1)c1ncnc2c1cccc2
• InChI: InChI=1S/C17H18N6OS/c1-18-17-21-14(10-25-17)16(24)23-8-6-22(7-9-23)15-12-4-2-3-5-13(12)19-11-20-15/h2-5,10-11H,6-9H2,1H3,(H,18,21)
• InChIKey: ACJNMHBILKFPGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-[4-(quinazolin-4-yl)piperazine-1-carbonyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: N-methyl-4-[4-(quinazolin-4-yl)piperazine-1-carbonyl]-1,3-thiazol-2-amine
• Synonyms: N-methyl-4-{[4-(4-quinazolinyl)-1-piperazinyl]carbonyl}-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.207916
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.19094
• LogD (pH = 7.4): 2.256518
• Log P: 2.2574236
• Molar Refractivity: 99.0379 cm^3
• Polarizability: 37.021004 Å^3
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.54
• LOG S: -2.63
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 3