1-(7-methoxy-4-methylquinazolin-2-yl)-N-(1-methoxybutan-2-yl)piperidine-3-carboxamide

• ChemBase ID: 369879
• Molecular Formular: C21H30N4O3
• Molecular Mass: 386.4879
• Monoisotopic Mass: 386.23179084
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CC(C(=O)NC(COC)CC)CCC1
• Canonical SMILES: COCC(NC(=O)C1CCCN(C1)c1nc(C)c2c(n1)cc(cc2)OC)CC
• InChI: InChI=1S/C21H30N4O3/c1-5-16(13-27-3)23-20(26)15-7-6-10-25(12-15)21-22-14(2)18-9-8-17(28-4)11-19(18)24-21/h8-9,11,15-16H,5-7,10,12-13H2,1-4H3,(H,23,26)
• InChIKey: JOSMUJFDSMSULG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(7-methoxy-4-methylquinazolin-2-yl)-N-(1-methoxybutan-2-yl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-(7-methoxy-4-methylquinazolin-2-yl)-N-(1-methoxybutan-2-yl)piperidine-3-carboxamide
• Synonyms: N-[1-(methoxymethyl)propyl]-1-(7-methoxy-4-methyl-2-quinazolinyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.171375
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.542681
• LogD (pH = 7.4): 2.7206342
• Log P: 2.7234647
• Molar Refractivity: 109.1629 cm^3
• Polarizability: 42.89017 Å^3
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.67
• LOG S: -4.61
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 4