N-(1H-imidazol-2-ylmethyl)-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-amine

• ChemBase ID: 595114
• Molecular Formular: C14H20N6O2S
• Molecular Mass: 336.4126
• Monoisotopic Mass: 336.13684491
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)NCc1ncc[nH]1)C1CNCCC1
• Canonical SMILES: CS(=O)(=O)c1cnc(nc1C1CCCNC1)NCc1ncc[nH]1
• InChI: InChI=1S/C14H20N6O2S/c1-23(21,22)11-8-18-14(19-9-12-16-5-6-17-12)20-13(11)10-3-2-4-15-7-10/h5-6,8,10,15H,2-4,7,9H2,1H3,(H,16,17)(H,18,19,20)
• InChIKey: ZUZQPXHFSFRAOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-imidazol-2-ylmethyl)-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-(1H-imidazol-2-ylmethyl)-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-amine
• Synonyms: N-(1H-imidazol-2-ylmethyl)-5-(methylsulfonyl)-4-piperidin-3-ylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.023122
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -4.655788
• LogD (pH = 7.4): -2.7932866
• Log P: -0.8883668
• Molar Refractivity: 88.6292 cm^3
• Polarizability: 33.895473 Å^3
• Polar Surface Area: 112.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.62
• LOG S: -0.57
• Polar Surface Area: 112.66 Å^2
• Rotatable Bonds: 5