3-({[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]amino}methyl)phenol

• ChemBase ID: 654990
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(nc2c(C(NCc3cc(O)ccc3)CC(C2)(C)C)cn1)N1CCOCC1
• Canonical SMILES: Oc1cccc(c1)CNC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1
• InChI: InChI=1S/C21H28N4O2/c1-21(2)11-18(22-13-15-4-3-5-16(26)10-15)17-14-23-20(24-19(17)12-21)25-6-8-27-9-7-25/h3-5,10,14,18,22,26H,6-9,11-13H2,1-2H3
• InChIKey: GWOMCMZZDKKMFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]amino}methyl)phenol
• IUPAC Traditional name: 3-({[7,7-dimethyl-2-(morpholin-4-yl)-6,8-dihydro-5H-quinazolin-5-yl]amino}methyl)phenol
• Synonyms: 3-({[7,7-dimethyl-2-(4-morpholinyl)-5,6,7,8-tetrahydro-5-quinazolinyl]amino}methyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.469758
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.33077466
• LogD (pH = 7.4): 2.0307908
• Log P: 2.8091614
• Molar Refractivity: 106.7946 cm^3
• Polarizability: 40.808388 Å^3
• Polar Surface Area: 70.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.12
• LOG S: -3.96
• Polar Surface Area: 70.51 Å^2
• Rotatable Bonds: 4