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

• ChemBase ID: 331933
• Molecular Formular: C19H25FN6
• Molecular Mass: 356.4404032
• Monoisotopic Mass: 356.21247305
• SMILES: c1(nc(nc2c1CCNCC2)N)N1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: Nc1nc2CCNCCc2c(n1)N1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C19H25FN6/c20-16-4-2-1-3-14(16)13-25-9-11-26(12-10-25)18-15-5-7-22-8-6-17(15)23-19(21)24-18/h1-4,22H,5-13H2,(H2,21,23,24)
• InChIKey: DYJQGJWHURZJRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.574512
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.6095467
• LogD (pH = 7.4): -0.027099153
• Log P: 2.2331135
• Molar Refractivity: 103.7247 cm^3
• Polarizability: 38.075237 Å^3
• Polar Surface Area: 70.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.3
• LOG S: -1.9
• Polar Surface Area: 70.31 Å^2
• Rotatable Bonds: 3