1-(4-{[2-(4-fluorophenoxy)ethyl]amino}-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)ethan-1-one

• ChemBase ID: 427152
• Molecular Formular: C19H23FN4O2
• Molecular Mass: 358.4099232
• Monoisotopic Mass: 358.18050422
• SMILES: c12c(nc(nc1CCN(C(=O)C)CC2)C)NCCOc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OCCNc1nc(C)nc2c1CCN(CC2)C(=O)C
• InChI: InChI=1S/C19H23FN4O2/c1-13-22-18-8-11-24(14(2)25)10-7-17(18)19(23-13)21-9-12-26-16-5-3-15(20)4-6-16/h3-6H,7-12H2,1-2H3,(H,21,22,23)
• InChIKey: SRKSVHLGSUEJKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[2-(4-fluorophenoxy)ethyl]amino}-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[2-(4-fluorophenoxy)ethyl]amino}-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl)ethanone
• Synonyms: 7-acetyl-N-[2-(4-fluorophenoxy)ethyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.770048
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7051961
• LogD (pH = 7.4): 2.101777
• Log P: 2.1101606
• Molar Refractivity: 98.9233 cm^3
• Polarizability: 36.613323 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.98
• LOG S: -3.51
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5