N-[2-({2-ethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)ethyl]-4-fluorobenzamide

• ChemBase ID: 572550
• Molecular Formular: C19H24FN5O
• Molecular Mass: 357.4251632
• Monoisotopic Mass: 357.19648863
• SMILES: c1(nc(nc2c1CCNCC2)CC)NCCNC(=O)c1ccc(cc1)F
• Canonical SMILES: CCc1nc(NCCNC(=O)c2ccc(cc2)F)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H24FN5O/c1-2-17-24-16-8-10-21-9-7-15(16)18(25-17)22-11-12-23-19(26)13-3-5-14(20)6-4-13/h3-6,21H,2,7-12H2,1H3,(H,23,26)(H,22,24,25)
• InChIKey: ZLNYMYHLJPFUIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-({2-ethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)ethyl]-4-fluorobenzamide
• IUPAC Traditional name: N-[2-({2-ethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)ethyl]-4-fluorobenzamide
• Synonyms: N-{2-[(2-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]ethyl}-4-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.749621
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.1035494
• LogD (pH = 7.4): 0.11932666
• Log P: 2.2474415
• Molar Refractivity: 101.4962 cm^3
• Polarizability: 37.07617 Å^3
• Polar Surface Area: 78.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.31
• LOG S: -3.78
• Polar Surface Area: 78.94 Å^2
• Rotatable Bonds: 6