4-[4-(4-fluorophenyl)piperazin-1-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine

• ChemBase ID: 586947
• Molecular Formular: C18H23FN6
• Molecular Mass: 342.4138232
• Monoisotopic Mass: 342.19682299
• SMILES: c1(nc(nc2c1CCNCC2)N)N1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)c1nc(N)nc2c1CCNCC2
• InChI: InChI=1S/C18H23FN6/c19-13-1-3-14(4-2-13)24-9-11-25(12-10-24)17-15-5-7-21-8-6-16(15)22-18(20)23-17/h1-4,21H,5-12H2,(H2,20,22,23)
• InChIKey: YMCSUKPOYXOGLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(4-fluorophenyl)piperazin-1-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• IUPAC Traditional name: 4-[4-(4-fluorophenyl)piperazin-1-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• Synonyms: 4-[4-(4-fluorophenyl)piperazin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.574474
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2167184
• LogD (pH = 7.4): 0.22881685
• Log P: 2.3997605
• Molar Refractivity: 99.6106 cm^3
• Polarizability: 35.86201 Å^3
• Polar Surface Area: 70.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.38
• LOG S: -1.87
• Polar Surface Area: 70.31 Å^2
• Rotatable Bonds: 2