1-{2-[(1-methanesulfonylpiperidin-4-yl)amino]pyrimidin-4-yl}pyrrolidin-3-ol

• ChemBase ID: 586768
• Molecular Formular: C14H23N5O3S
• Molecular Mass: 341.42912
• Monoisotopic Mass: 341.15216062
• SMILES: S(=O)(=O)(N1CCC(Nc2nc(N3CC(CC3)O)ccn2)CC1)C
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C14H23N5O3S/c1-23(21,22)19-8-3-11(4-9-19)16-14-15-6-2-13(17-14)18-7-5-12(20)10-18/h2,6,11-12,20H,3-5,7-10H2,1H3,(H,15,16,17)
• InChIKey: VBKBPKGSYNNYPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(1-methanesulfonylpiperidin-4-yl)amino]pyrimidin-4-yl}pyrrolidin-3-ol
• IUPAC Traditional name: 1-{2-[(1-methanesulfonylpiperidin-4-yl)amino]pyrimidin-4-yl}pyrrolidin-3-ol
• Synonyms: 1-(2-{[1-(methylsulfonyl)piperidin-4-yl]amino}pyrimidin-4-yl)pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.708704
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.314974
• LogD (pH = 7.4): -1.246526
• Log P: -1.0893599
• Molar Refractivity: 89.7864 cm^3
• Polarizability: 33.800404 Å^3
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.15
• LOG S: -2.87
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 3