2-amino-6-(4-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 562959
• Molecular Formular: C18H20FN7O
• Molecular Mass: 369.3961032
• Monoisotopic Mass: 369.17133652
• SMILES: n1c(cc(=O)[nH]c1N)N1CCN(Cc2c(n[nH]c2)c2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1CN1CCN(CC1)c1cc(=O)[nH]c(n1)N
• InChI: InChI=1S/C18H20FN7O/c19-14-3-1-2-12(8-14)17-13(10-21-24-17)11-25-4-6-26(7-5-25)15-9-16(27)23-18(20)22-15/h1-3,8-10H,4-7,11H2,(H,21,24)(H3,20,22,23,27)
• InChIKey: FOKQPBUWVRCJJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(4-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-amino-6-(4-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)-3H-pyrimidin-4-one
• Synonyms: 2-amino-6-(4-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 102.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.062502
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.36793423
• LogD (pH = 7.4): 1.2863474
• Log P: 1.4571273
• Molar Refractivity: 110.4845 cm^3
• Polarizability: 38.35842 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 106.93 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 3
• Log P: 1.06
• LOG S: -2.8