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

• ChemBase ID: 349041
• Molecular Formular: C19H31N5O2
• Molecular Mass: 361.48174
• Monoisotopic Mass: 361.24777526
• SMILES: c1(nc2c(C(NC(=O)NCCCC)CC(C2)(C)C)cn1)N1CCOCC1
• Canonical SMILES: CCCCNC(=O)NC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1
• InChI: InChI=1S/C19H31N5O2/c1-4-5-6-20-18(25)23-16-12-19(2,3)11-15-14(16)13-21-17(22-15)24-7-9-26-10-8-24/h13,16H,4-12H2,1-3H3,(H2,20,23,25)
• InChIKey: VRDMDTYOHLYORB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.698929
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2217371
• LogD (pH = 7.4): 2.2264245
• Log P: 2.2264845
• Molar Refractivity: 102.3173 cm^3
• Polarizability: 38.814884 Å^3
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.92
• LOG S: -5.31
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 3