1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 384653
• Molecular Formular: C22H30N4O3
• Molecular Mass: 398.4986
• Monoisotopic Mass: 398.23179084
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCC(C(=O)NCC2OCCC2)CC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)C(=O)NCC1CCCO1
• InChI: InChI=1S/C22H30N4O3/c1-3-28-17-6-7-20-19(13-17)15(2)24-22(25-20)26-10-8-16(9-11-26)21(27)23-14-18-5-4-12-29-18/h6-7,13,16,18H,3-5,8-12,14H2,1-2H3,(H,23,27)
• InChIKey: SPZZMBSWBBSZPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• Synonyms: 1-(6-ethoxy-4-methyl-2-quinazolinyl)-N-(tetrahydro-2-furanylmethyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.332367
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4038496
• LogD (pH = 7.4): 2.4502072
• Log P: 2.4508324
• Molar Refractivity: 112.3339 cm^3
• Polarizability: 44.00436 Å^3
• Polar Surface Area: 76.58 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: 3.04
• LOG S: -5.98
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 4