1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-4-(1H-pyrrole-2-carbonyl)piperazine

• ChemBase ID: 523468
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: c12n(ncc1CN1CCN(C(=O)c3[nH]ccc3)CC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)CN1CCN(CC1)C(=O)c1[nH]ccc1
• InChI: InChI=1S/C18H22N6O/c1-13-10-14(2)24-17(21-13)15(11-20-24)12-22-6-8-23(9-7-22)18(25)16-4-3-5-19-16/h3-5,10-11,19H,6-9,12H2,1-2H3
• InChIKey: HTLWATHBPIYWDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-4-(1H-pyrrole-2-carbonyl)piperazine
• IUPAC Traditional name: 1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-4-(1H-pyrrole-2-carbonyl)piperazine
• Synonyms: 5,7-dimethyl-3-{[4-(1H-pyrrol-2-ylcarbonyl)piperazin-1-yl]methyl}pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.757144
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.25696453
• LogD (pH = 7.4): 0.83753246
• Log P: 0.8533745
• Molar Refractivity: 107.6856 cm^3
• Polarizability: 36.06268 Å^3
• Polar Surface Area: 69.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.94
• LOG S: -2.17
• Polar Surface Area: 69.53 Å^2
• Rotatable Bonds: 3