4,6,7-trimethyl-2-(4-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-1,4-diazepan-1-yl)quinazoline

• ChemBase ID: 639482
• Molecular Formular: C27H30N6O
• Molecular Mass: 454.5667
• Monoisotopic Mass: 454.24810961
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCN(Cc2ccc(Oc3ncccn3)cc2)CCC1
• Canonical SMILES: Cc1cc2nc(nc(c2cc1C)C)N1CCCN(CC1)Cc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C27H30N6O/c1-19-16-24-21(3)30-26(31-25(24)17-20(19)2)33-13-5-12-32(14-15-33)18-22-6-8-23(9-7-22)34-27-28-10-4-11-29-27/h4,6-11,16-17H,5,12-15,18H2,1-3H3
• InChIKey: HFUOXFANOOFOJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6,7-trimethyl-2-(4-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-1,4-diazepan-1-yl)quinazoline
• IUPAC Traditional name: 4,6,7-trimethyl-2-(4-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-1,4-diazepan-1-yl)quinazoline
• Synonyms: 4,6,7-trimethyl-2-{4-[4-(2-pyrimidinyloxy)benzyl]-1,4-diazepan-1-yl}quinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.5329905
• LogD (pH = 7.4): 4.3252716
• Log P: 5.2572207
• Molar Refractivity: 136.2282 cm^3
• Polarizability: 52.48474 Å^3
• Polar Surface Area: 67.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.64
• LOG S: -4.89
• Polar Surface Area: 67.27 Å^2
• Rotatable Bonds: 5