6-ethoxy-4-methyl-2-(3-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carbonyl}piperidin-1-yl)quinazoline

• ChemBase ID: 793993
• Molecular Formular: C26H35N7O2
• Molecular Mass: 477.6018
• Monoisotopic Mass: 477.2852234
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CC(C(=O)N2CCN(Cc3n(ccn3)C)CC2)CCC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCC(C1)C(=O)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C26H35N7O2/c1-4-35-21-7-8-23-22(16-21)19(2)28-26(29-23)33-10-5-6-20(17-33)25(34)32-14-12-31(13-15-32)18-24-27-9-11-30(24)3/h7-9,11,16,20H,4-6,10,12-15,17-18H2,1-3H3
• InChIKey: VSFVOEWMJLHSFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethoxy-4-methyl-2-(3-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carbonyl}piperidin-1-yl)quinazoline
• IUPAC Traditional name: 6-ethoxy-4-methyl-2-(3-{4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carbonyl}piperidin-1-yl)quinazoline
• Synonyms: 6-ethoxy-4-methyl-2-[3-({4-[(1-methyl-1H-imidazol-2-yl)methyl]-1-piperazinyl}carbonyl)-1-piperidinyl]quinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.5126367
• LogD (pH = 7.4): 2.140251
• Log P: 2.161792
• Molar Refractivity: 136.6631 cm^3
• Polarizability: 53.007267 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.67
• LOG S: -4.76
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 4