ethyl 1-({4-[(thiophen-2-ylmethyl)amino]quinazolin-2-yl}methyl)piperidine-2-carboxylate

• ChemBase ID: 533926
• Molecular Formular: C22H26N4O2S
• Molecular Mass: 410.53244
• Monoisotopic Mass: 410.17764709
• SMILES: n1c(c2c(nc1CN1C(C(=O)OCC)CCCC1)cccc2)NCc1sccc1
• Canonical SMILES: CCOC(=O)C1CCCCN1Cc1nc(NCc2cccs2)c2c(n1)cccc2
• InChI: InChI=1S/C22H26N4O2S/c1-2-28-22(27)19-11-5-6-12-26(19)15-20-24-18-10-4-3-9-17(18)21(25-20)23-14-16-8-7-13-29-16/h3-4,7-10,13,19H,2,5-6,11-12,14-15H2,1H3,(H,23,24,25)
• InChIKey: GKCPQBWGGRMNJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-({4-[(thiophen-2-ylmethyl)amino]quinazolin-2-yl}methyl)piperidine-2-carboxylate
• IUPAC Traditional name: ethyl 1-({4-[(thiophen-2-ylmethyl)amino]quinazolin-2-yl}methyl)piperidine-2-carboxylate
• Synonyms: ethyl 1-({4-[(2-thienylmethyl)amino]-2-quinazolinyl}methyl)-2-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.82281
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.516857
• LogD (pH = 7.4): 4.5819716
• Log P: 4.582867
• Molar Refractivity: 116.3533 cm^3
• Polarizability: 45.40302 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.49
• LOG S: -5.57
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6