1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide

• ChemBase ID: 438417
• Molecular Formular: C22H27N5O2S
• Molecular Mass: 425.54708
• Monoisotopic Mass: 425.18854613
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCC(C(=O)NCc2nc(sc2)C)CC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)C(=O)NCc1csc(n1)C
• InChI: InChI=1S/C22H27N5O2S/c1-4-29-18-5-6-20-19(11-18)14(2)24-22(26-20)27-9-7-16(8-10-27)21(28)23-12-17-13-30-15(3)25-17/h5-6,11,13,16H,4,7-10,12H2,1-3H3,(H,23,28)
• InChIKey: NKSHKTOVKCAYOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide
• Synonyms: 1-(6-ethoxy-4-methyl-2-quinazolinyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.767281
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.572069
• LogD (pH = 7.4): 2.6194081
• Log P: 2.620046
• Molar Refractivity: 117.8187 cm^3
• Polarizability: 45.803688 Å^3
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.06
• LOG S: -6.84
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 4