1-{4-[8-methyl-2-({methyl[1-(thiophen-2-yl)ethyl]amino}methyl)quinazolin-4-yl]-1,4-diazepan-1-yl}ethan-1-one

• ChemBase ID: 819829
• Molecular Formular: C24H31N5OS
• Molecular Mass: 437.60084
• Monoisotopic Mass: 437.22493164
• SMILES: c1(c2c(nc(n1)CN(C(c1sccc1)C)C)c(ccc2)C)N1CCN(C(=O)C)CCC1
• Canonical SMILES: CC(c1cccs1)N(Cc1nc(N2CCCN(CC2)C(=O)C)c2c(n1)c(C)ccc2)C
• InChI: InChI=1S/C24H31N5OS/c1-17-8-5-9-20-23(17)25-22(16-27(4)18(2)21-10-6-15-31-21)26-24(20)29-12-7-11-28(13-14-29)19(3)30/h5-6,8-10,15,18H,7,11-14,16H2,1-4H3
• InChIKey: ZSAQKOXTQFKGMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[8-methyl-2-({methyl[1-(thiophen-2-yl)ethyl]amino}methyl)quinazolin-4-yl]-1,4-diazepan-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[8-methyl-2-({methyl[1-(thiophen-2-yl)ethyl]amino}methyl)quinazolin-4-yl]-1,4-diazepan-1-yl}ethanone
• Synonyms: N-{[4-(4-acetyl-1,4-diazepan-1-yl)-8-methyl-2-quinazolinyl]methyl}-N-methyl-1-(2-thienyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3924003
• LogD (pH = 7.4): 4.372336
• Log P: 4.4225626
• Molar Refractivity: 127.7452 cm^3
• Polarizability: 49.458073 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.41
• LOG S: -3.54
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5