2-{5-[5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-yl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethan-1-ol

• ChemBase ID: 539745
• Molecular Formular: C17H24N6O3S
• Molecular Mass: 392.47586
• Monoisotopic Mass: 392.16305966
• SMILES: c12c(CN(c3nc(c(S(=O)(=O)C)cn3)C3CNCCC3)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1ncc(c(n1)C1CCCNC1)S(=O)(=O)C
• InChI: InChI=1S/C17H24N6O3S/c1-27(25,26)15-9-19-17(21-16(15)12-3-2-4-18-7-12)22-10-13-8-20-23(5-6-24)14(13)11-22/h8-9,12,18,24H,2-7,10-11H2,1H3
• InChIKey: KMPWBHLHOMFNQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-yl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{5-[5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-yl]-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethanol
• Synonyms: 2-[5-[5-(methylsulfonyl)-4-piperidin-3-ylpyrimidin-2-yl]-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.394768
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -3.9328332
• LogD (pH = 7.4): -2.6761541
• Log P: -0.798811
• Molar Refractivity: 114.21 cm^3
• Polarizability: 39.244526 Å^3
• Polar Surface Area: 113.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -1.11
• LOG S: -1.42
• Polar Surface Area: 113.24 Å^2
• Rotatable Bonds: 5