N-butyl-1-(6-ethoxy-4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 346196
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: c1(N2C(C(=O)NCCCC)CCC2)nc(c2c(n1)ccc(c2)OCC)C
• Canonical SMILES: CCCCNC(=O)C1CCCN1c1nc(C)c2c(n1)ccc(c2)OCC
• InChI: InChI=1S/C20H28N4O2/c1-4-6-11-21-19(25)18-8-7-12-24(18)20-22-14(3)16-13-15(26-5-2)9-10-17(16)23-20/h9-10,13,18H,4-8,11-12H2,1-3H3,(H,21,25)
• InChIKey: UBGYLUXPMZUMME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-1-(6-ethoxy-4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: N-butyl-1-(6-ethoxy-4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide
• Synonyms: N-butyl-1-(6-ethoxy-4-methyl-2-quinazolinyl)prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.168641
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3433685
• LogD (pH = 7.4): 3.3783042
• Log P: 3.378769
• Molar Refractivity: 102.9418 cm^3
• Polarizability: 40.35968 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.44
• LOG S: -4.83
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 3