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

• ChemBase ID: 335894
• Molecular Formular: C18H27N5O2
• Molecular Mass: 345.43928
• Monoisotopic Mass: 345.21647513
• SMILES: c1(nc2c(C(NC(=O)NCC=C)CC(C2)(C)C)cn1)N1CCOCC1
• Canonical SMILES: C=CCNC(=O)NC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1
• InChI: InChI=1S/C18H27N5O2/c1-4-5-19-17(24)22-15-11-18(2,3)10-14-13(15)12-20-16(21-14)23-6-8-25-9-7-23/h4,12,15H,1,5-11H2,2-3H3,(H2,19,22,24)
• InChIKey: FCRNWWGBFBKJCD-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-(prop-2-en-1-yl)urea
• IUPAC Traditional name: 1-[7,7-dimethyl-2-(morpholin-4-yl)-6,8-dihydro-5H-quinazolin-5-yl]-3-(prop-2-en-1-yl)urea
• Synonyms: N-allyl-N'-[7,7-dimethyl-2-(4-morpholinyl)-5,6,7,8-tetrahydro-5-quinazolinyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.544729
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.629088
• LogD (pH = 7.4): 1.6337752
• Log P: 1.6338353
• Molar Refractivity: 97.6064 cm^3
• Polarizability: 36.733242 Å^3
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.11
• LOG S: -4.68
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 4