2-(3-fluoropyridin-4-yl)-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline

• ChemBase ID: 497428
• Molecular Formular: C14H11F4N3
• Molecular Mass: 297.2508528
• Monoisotopic Mass: 297.08891025
• SMILES: c1(nc(C(F)(F)F)c2c(n1)CCCC2)c1c(F)cncc1
• Canonical SMILES: Fc1cnccc1c1nc2CCCCc2c(n1)C(F)(F)F
• InChI: InChI=1S/C14H11F4N3/c15-10-7-19-6-5-8(10)13-20-11-4-2-1-3-9(11)12(21-13)14(16,17)18/h5-7H,1-4H2
• InChIKey: LCVNQHPFGWXTIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluoropyridin-4-yl)-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline
• IUPAC Traditional name: 2-(3-fluoropyridin-4-yl)-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline
• Synonyms: 2-(3-fluoropyridin-4-yl)-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8759727
• LogD (pH = 7.4): 3.8760118
• Log P: 3.8760123
• Molar Refractivity: 78.853 cm^3
• Polarizability: 25.275131 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.93
• LOG S: -3.87
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 2