1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[2-(1H-imidazol-1-yl)ethyl]piperidin-4-amine

• ChemBase ID: 318647
• Molecular Formular: C21H28N6O
• Molecular Mass: 380.48662
• Monoisotopic Mass: 380.23245955
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCC(CC1)NCCn1cncc1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)NCCn1cncc1
• InChI: InChI=1S/C21H28N6O/c1-3-28-18-4-5-20-19(14-18)16(2)24-21(25-20)27-10-6-17(7-11-27)23-9-13-26-12-8-22-15-26/h4-5,8,12,14-15,17,23H,3,6-7,9-11,13H2,1-2H3
• InChIKey: DFGNKNRSAOKETG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[2-(1H-imidazol-1-yl)ethyl]piperidin-4-amine
• IUPAC Traditional name: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[2-(imidazol-1-yl)ethyl]piperidin-4-amine
• Synonyms: 1-(6-ethoxy-4-methyl-2-quinazolinyl)-N-[2-(1H-imidazol-1-yl)ethyl]-4-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6423427
• LogD (pH = 7.4): -0.4337084
• Log P: 2.0930843
• Molar Refractivity: 111.0753 cm^3
• Polarizability: 43.328686 Å^3
• Polar Surface Area: 68.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.79
• LOG S: -5.4
• Polar Surface Area: 68.1 Å^2
• Rotatable Bonds: 5