4-(4-{bicyclo[2.2.1]hept-5-en-2-ylmethyl}piperazin-1-yl)-6-methylpyrimidin-2-amine

• ChemBase ID: 439883
• Molecular Formular: C17H25N5
• Molecular Mass: 299.4139
• Monoisotopic Mass: 299.21099583
• SMILES: n1c(N2CCN(CC3C4C=CC(C3)C4)CC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCN(CC1)CC1CC2CC1C=C2
• InChI: InChI=1S/C17H25N5/c1-12-8-16(20-17(18)19-12)22-6-4-21(5-7-22)11-15-10-13-2-3-14(15)9-13/h2-3,8,13-15H,4-7,9-11H2,1H3,(H2,18,19,20)
• InChIKey: JOWCQQKMLUKFQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{bicyclo[2.2.1]hept-5-en-2-ylmethyl}piperazin-1-yl)-6-methylpyrimidin-2-amine
• IUPAC Traditional name: 4-(4-{bicyclo[2.2.1]hept-5-en-2-ylmethyl}piperazin-1-yl)-6-methylpyrimidin-2-amine
• Synonyms: 4-[4-(bicyclo[2.2.1]hept-5-en-2-ylmethyl)-1-piperazinyl]-6-methyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.019035
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.6288843
• LogD (pH = 7.4): 0.1652788
• Log P: 1.9986919
• Molar Refractivity: 92.308 cm^3
• Polarizability: 33.774452 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.05
• LOG S: -2.13
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 3