2-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-6,7-dimethoxyquinazolin-4-amine

• ChemBase ID: 829240
• Molecular Formular: C20H26N6O2
• Molecular Mass: 382.45944
• Monoisotopic Mass: 382.2117241
• SMILES: c1(nc(c2c(n1)cc(c(c2)OC)OC)N)N1CC(c2n(ccn2)CC)CCC1
• Canonical SMILES: COc1cc2nc(nc(c2cc1OC)N)N1CCCC(C1)c1nccn1CC
• InChI: InChI=1S/C20H26N6O2/c1-4-25-9-7-22-19(25)13-6-5-8-26(12-13)20-23-15-11-17(28-3)16(27-2)10-14(15)18(21)24-20/h7,9-11,13H,4-6,8,12H2,1-3H3,(H2,21,23,24)
• InChIKey: MJFUSRCOWGYSAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-6,7-dimethoxyquinazolin-4-amine
• IUPAC Traditional name: 2-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]-6,7-dimethoxyquinazolin-4-amine
• Synonyms: 2-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-6,7-dimethoxyquinazolin-4-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.78
• LOG S: -2.65
• Polar Surface Area: 91.32 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1

JChem

• Molar Refractivity: 109.7984 cm^3
• Polarizability: 41.76081 Å^3
• Polar Surface Area: 91.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.23117273
• LogD (pH = 7.4): 2.3274827
• Log P: 2.6727698