2-(furan-2-yl)-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidine

• ChemBase ID: 315751
• Molecular Formular: C14H17N3O3S
• Molecular Mass: 307.36808
• Monoisotopic Mass: 307.09906242
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)c1occc1)C1CNCCC1
• Canonical SMILES: CS(=O)(=O)c1cnc(nc1C1CCCNC1)c1ccco1
• InChI: InChI=1S/C14H17N3O3S/c1-21(18,19)12-9-16-14(11-5-3-7-20-11)17-13(12)10-4-2-6-15-8-10/h3,5,7,9-10,15H,2,4,6,8H2,1H3
• InChIKey: YLMQFPUKFNISFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidine
• IUPAC Traditional name: 2-(furan-2-yl)-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidine
• Synonyms: 2-(2-furyl)-5-(methylsulfonyl)-4-piperidin-3-ylpyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.535526
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.537983
• LogD (pH = 7.4): -1.1477457
• Log P: 0.67318445
• Molar Refractivity: 89.397 cm^3
• Polarizability: 31.633226 Å^3
• Polar Surface Area: 85.09 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: -0.28
• LOG S: -0.2
• Polar Surface Area: 85.09 Å^2
• Rotatable Bonds: 3