4-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-5,6,7,8-tetrahydroquinazolin-2-amine

• ChemBase ID: 356049
• Molecular Formular: C20H24FN5O
• Molecular Mass: 369.4358632
• Monoisotopic Mass: 369.19648863
• SMILES: c1(C(=O)N2CCN(c3ccc(cc3)F)CCC2)nc(nc2c1CCCC2)N
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)C(=O)c1nc(N)nc2c1CCCC2
• InChI: InChI=1S/C20H24FN5O/c21-14-6-8-15(9-7-14)25-10-3-11-26(13-12-25)19(27)18-16-4-1-2-5-17(16)23-20(22)24-18/h6-9H,1-5,10-13H2,(H2,22,23,24)
• InChIKey: IESCZBAPTFFQRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-5,6,7,8-tetrahydroquinazolin-2-amine
• IUPAC Traditional name: 4-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-5,6,7,8-tetrahydroquinazolin-2-amine
• Synonyms: 4-{[4-(4-fluorophenyl)-1,4-diazepan-1-yl]carbonyl}-5,6,7,8-tetrahydroquinazolin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.914974
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8264792
• LogD (pH = 7.4): 2.8501992
• Log P: 2.85051
• Molar Refractivity: 104.5573 cm^3
• Polarizability: 37.906334 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.55
• LOG S: -4.07
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 2