6-ethoxy-4-methyl-2-(4-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-1,4-diazepan-1-yl)quinazoline

• ChemBase ID: 391250
• Molecular Formular: C26H30N6O
• Molecular Mass: 442.556
• Monoisotopic Mass: 442.24810961
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCN(Cc2n(ccc2)c2cnccc2)CCC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCN(CC1)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C26H30N6O/c1-3-33-23-9-10-25-24(17-23)20(2)28-26(29-25)31-13-6-12-30(15-16-31)19-22-8-5-14-32(22)21-7-4-11-27-18-21/h4-5,7-11,14,17-18H,3,6,12-13,15-16,19H2,1-2H3
• InChIKey: NLKMCSRUWBUTFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethoxy-4-methyl-2-(4-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-1,4-diazepan-1-yl)quinazoline
• IUPAC Traditional name: 6-ethoxy-4-methyl-2-(4-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}-1,4-diazepan-1-yl)quinazoline
• Synonyms: 6-ethoxy-4-methyl-2-(4-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}-1,4-diazepan-1-yl)quinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.0360353
• LogD (pH = 7.4): 2.92253
• Log P: 3.837799
• Molar Refractivity: 141.9795 cm^3
• Polarizability: 51.87527 Å^3
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.7
• LOG S: -5.79
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 4