ethyl 2-{1-[(4-{[(5-methylfuran-2-yl)methyl]amino}quinazolin-2-yl)methyl]piperidin-2-yl}acetate

• ChemBase ID: 712837
• Molecular Formular: C24H30N4O3
• Molecular Mass: 422.52
• Monoisotopic Mass: 422.23179084
• SMILES: n1c(c2c(nc1CN1C(CC(=O)OCC)CCCC1)cccc2)NCc1oc(cc1)C
• Canonical SMILES: CCOC(=O)CC1CCCCN1Cc1nc(NCc2ccc(o2)C)c2c(n1)cccc2
• InChI: InChI=1S/C24H30N4O3/c1-3-30-23(29)14-18-8-6-7-13-28(18)16-22-26-21-10-5-4-9-20(21)24(27-22)25-15-19-12-11-17(2)31-19/h4-5,9-12,18H,3,6-8,13-16H2,1-2H3,(H,25,26,27)
• InChIKey: DHUJPUJWPGQKRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{1-[(4-{[(5-methylfuran-2-yl)methyl]amino}quinazolin-2-yl)methyl]piperidin-2-yl}acetate
• IUPAC Traditional name: ethyl 2-{1-[(4-{[(5-methylfuran-2-yl)methyl]amino}quinazolin-2-yl)methyl]piperidin-2-yl}acetate
• Synonyms: ethyl {1-[(4-{[(5-methyl-2-furyl)methyl]amino}-2-quinazolinyl)methyl]-2-piperidinyl}acetate

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 121.6283 cm^3
• Polarizability: 47.2235 Å^3
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 17.037401
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8359706
• LogD (pH = 7.4): 3.8978658
• Log P: 3.96067

供应商提供(Chembridge)

• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 1
• Log P: 4.83
• LOG S: -4.97