ethyl 1-{[6,7-dimethoxy-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}piperidine-3-carboxylate

• ChemBase ID: 340124
• Molecular Formular: C23H32N4O4
• Molecular Mass: 428.52458
• Monoisotopic Mass: 428.24235552
• SMILES: c1(c2c(nc(n1)CN1CC(C(=O)OCC)CCC1)cc(c(c2)OC)OC)N1CCCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)Cc1nc2cc(OC)c(cc2c(n1)N1CCCC1)OC
• InChI: InChI=1S/C23H32N4O4/c1-4-31-23(28)16-8-7-9-26(14-16)15-21-24-18-13-20(30-3)19(29-2)12-17(18)22(25-21)27-10-5-6-11-27/h12-13,16H,4-11,14-15H2,1-3H3
• InChIKey: ZQDMUVQFXJJYMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-{[6,7-dimethoxy-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-{[6,7-dimethoxy-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}piperidine-3-carboxylate
• Synonyms: ethyl 1-{[6,7-dimethoxy-4-(1-pyrrolidinyl)-2-quinazolinyl]methyl}-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.5126562
• LogD (pH = 7.4): 3.2582893
• Log P: 3.2843626
• Molar Refractivity: 119.809 cm^3
• Polarizability: 46.98936 Å^3
• Polar Surface Area: 77.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.24
• LOG S: -4.14
• Polar Surface Area: 77.02 Å^2
• Rotatable Bonds: 4