N4-[1-(4-ethoxy-3-fluorophenyl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase ID: 404254
• Molecular Formular: C18H24FN5O
• Molecular Mass: 345.4144632
• Monoisotopic Mass: 345.19648863
• SMILES: c1(nc(nc2c1CCNCC2)N)NC(c1cc(c(cc1)OCC)F)C
• Canonical SMILES: CCOc1ccc(cc1F)C(Nc1nc(N)nc2c1CCNCC2)C
• InChI: InChI=1S/C18H24FN5O/c1-3-25-16-5-4-12(10-14(16)19)11(2)22-17-13-6-8-21-9-7-15(13)23-18(20)24-17/h4-5,10-11,21H,3,6-9H2,1-2H3,(H3,20,22,23,24)
• InChIKey: XJRXLYBQOZXYSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[1-(4-ethoxy-3-fluorophenyl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC Traditional name: N4-[1-(4-ethoxy-3-fluorophenyl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• Synonyms: N~4~-[1-(4-ethoxy-3-fluorophenyl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.574945
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.2989072
• LogD (pH = 7.4): 0.18963702
• Log P: 2.3664398
• Molar Refractivity: 99.0704 cm^3
• Polarizability: 36.126083 Å^3
• Polar Surface Area: 85.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.57
• LOG S: -2.9
• Polar Surface Area: 85.09 Å^2
• Rotatable Bonds: 5