1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]piperidin-4-amine

• ChemBase ID: 529451
• Molecular Formular: C26H32N6O
• Molecular Mass: 444.57188
• Monoisotopic Mass: 444.26375967
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCC(CC1)NCCc1nc2c(n1C)cccc2
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)NCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C26H32N6O/c1-4-33-20-9-10-22-21(17-20)18(2)28-26(30-22)32-15-12-19(13-16-32)27-14-11-25-29-23-7-5-6-8-24(23)31(25)3/h5-10,17,19,27H,4,11-16H2,1-3H3
• InChIKey: GIGPSGNTAGMDFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]piperidin-4-amine
• IUPAC Traditional name: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[2-(1-methyl-1,3-benzodiazol-2-yl)ethyl]piperidin-4-amine
• Synonyms: 1-(6-ethoxy-4-methyl-2-quinazolinyl)-N-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]-4-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.20488115
• LogD (pH = 7.4): 1.402077
• Log P: 3.7307441
• Molar Refractivity: 131.581 cm^3
• Polarizability: 52.64164 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: 4.05
• LOG S: -7.3
• Polar Surface Area: 68.1 Å^2
• Rotatable Bonds: 5