1-[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]-3-(thiophen-2-yl)urea

• ChemBase ID: 853970
• Molecular Formular: C19H25N5O2S
• Molecular Mass: 387.4991
• Monoisotopic Mass: 387.17289607
• SMILES: c1(nc2c(C(NC(=O)Nc3sccc3)CC(C2)(C)C)cn1)N1CCOCC1
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1)Nc1cccs1
• InChI: InChI=1S/C19H25N5O2S/c1-19(2)10-14-13(12-20-17(21-14)24-5-7-26-8-6-24)15(11-19)22-18(25)23-16-4-3-9-27-16/h3-4,9,12,15H,5-8,10-11H2,1-2H3,(H2,22,23,25)
• InChIKey: YHHVZQRYHFSSSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]-3-(thiophen-2-yl)urea
• IUPAC Traditional name: 1-[7,7-dimethyl-2-(morpholin-4-yl)-6,8-dihydro-5H-quinazolin-5-yl]-3-(thiophen-2-yl)urea
• Synonyms: N-[7,7-dimethyl-2-(4-morpholinyl)-5,6,7,8-tetrahydro-5-quinazolinyl]-N'-2-thienylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.769525
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8618424
• LogD (pH = 7.4): 2.8663557
• Log P: 2.866592
• Molar Refractivity: 106.2678 cm^3
• Polarizability: 39.721176 Å^3
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.85
• LOG S: -5.47
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 3