N-[2-(2-fluorophenyl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 531217
• Molecular Formular: C16H19FN4
• Molecular Mass: 286.3472632
• Monoisotopic Mass: 286.15937485
• SMILES: c12c(ncnc1CCNCC2)NCCc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1CCNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C16H19FN4/c17-14-4-2-1-3-12(14)5-10-19-16-13-6-8-18-9-7-15(13)20-11-21-16/h1-4,11,18H,5-10H2,(H,19,20,21)
• InChIKey: YWBQEEHIWDRLIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-fluorophenyl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-[2-(2-fluorophenyl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-[2-(2-fluorophenyl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9950254
• LogD (pH = 7.4): 0.105766244
• Log P: 2.1895294
• Molar Refractivity: 83.5484 cm^3
• Polarizability: 30.537588 Å^3
• Polar Surface Area: 49.84 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: 2.28
• LOG S: -2.23
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 4