N-(1H-imidazol-2-ylmethyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine

• ChemBase ID: 531108
• Molecular Formular: C13H14F3N5
• Molecular Mass: 297.2789696
• Monoisotopic Mass: 297.12013013
• SMILES: c1(C(F)(F)F)nc(nc2c1CCCC2)NCc1ncc[nH]1
• Canonical SMILES: FC(c1nc(NCc2[nH]ccn2)nc2c1CCCC2)(F)F
• InChI: InChI=1S/C13H14F3N5/c14-13(15,16)11-8-3-1-2-4-9(8)20-12(21-11)19-7-10-17-5-6-18-10/h5-6H,1-4,7H2,(H,17,18)(H,19,20,21)
• InChIKey: UUKGUVYITYZPNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-imidazol-2-ylmethyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine
• IUPAC Traditional name: N-(1H-imidazol-2-ylmethyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine
• Synonyms: N-(1H-imidazol-2-ylmethyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.584609
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8357998
• LogD (pH = 7.4): 2.4452958
• Log P: 2.470338
• Molar Refractivity: 72.4166 cm^3
• Polarizability: 25.62908 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.32
• LOG S: -3.35
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 3