3-(5-{[(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)amino]methyl}thiophen-3-yl)prop-2-yn-1-ol

• ChemBase ID: 336333
• Molecular Formular: C22H29N3OS
• Molecular Mass: 383.55016
• Monoisotopic Mass: 383.20313356
• SMILES: c12c(nc(nc2)C(C)(C)C)CC(CC1NCc1scc(C#CCO)c1)(C)C
• Canonical SMILES: OCC#Cc1csc(c1)CNC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C
• InChI: InChI=1S/C22H29N3OS/c1-21(2,3)20-24-13-17-18(10-22(4,5)11-19(17)25-20)23-12-16-9-15(14-27-16)7-6-8-26/h9,13-14,18,23,26H,8,10-12H2,1-5H3
• InChIKey: WBLDFRMIAHBCCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-{[(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)amino]methyl}thiophen-3-yl)prop-2-yn-1-ol
• IUPAC Traditional name: 3-(5-{[(2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl)amino]methyl}thiophen-3-yl)prop-2-yn-1-ol
• Synonyms: 3-(5-{[(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydro-5-quinazolinyl)amino]methyl}-3-thienyl)-2-propyn-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.091499
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9516231
• LogD (pH = 7.4): 3.6979675
• Log P: 4.6534934
• Molar Refractivity: 109.0291 cm^3
• Polarizability: 42.709538 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.51
• LOG S: -5.46
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 6