5-methanesulfonyl-2-{2-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-4-(piperidin-3-yl)pyrimidine

• ChemBase ID: 357046
• Molecular Formular: C17H24N6O2S
• Molecular Mass: 376.47646
• Monoisotopic Mass: 376.16814504
• SMILES: c1(S(=O)(=O)C)c(nc(N2Cc3n(nc(c3)C)CC2)nc1)C1CNCCC1
• Canonical SMILES: Cc1nn2c(c1)CN(CC2)c1ncc(c(n1)C1CCCNC1)S(=O)(=O)C
• InChI: InChI=1S/C17H24N6O2S/c1-12-8-14-11-22(6-7-23(14)21-12)17-19-10-15(26(2,24)25)16(20-17)13-4-3-5-18-9-13/h8,10,13,18H,3-7,9,11H2,1-2H3
• InChIKey: MANOJKZYHOOAJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methanesulfonyl-2-{2-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-4-(piperidin-3-yl)pyrimidine
• IUPAC Traditional name: 5-methanesulfonyl-2-{2-methyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-4-(piperidin-3-yl)pyrimidine
• Synonyms: 2-methyl-5-[5-(methylsulfonyl)-4-piperidin-3-ylpyrimidin-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.603691
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -3.0349262
• LogD (pH = 7.4): -1.7778807
• Log P: 0.09990892
• Molar Refractivity: 111.9856 cm^3
• Polarizability: 38.513454 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.18
• LOG S: -2.4
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 3