5-methanesulfonyl-1'-(6-methoxypyrimidin-4-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 347113
• Molecular Formular: C16H22N6O3S
• Molecular Mass: 378.44928
• Monoisotopic Mass: 378.14740959
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(c1cc(ncn1)OC)CC2
• Canonical SMILES: COc1ncnc(c1)N1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C
• InChI: InChI=1S/C16H22N6O3S/c1-25-14-9-13(18-11-19-14)21-7-4-16(5-8-21)15-12(17-10-20-15)3-6-22(16)26(2,23)24/h9-11H,3-8H2,1-2H3,(H,17,20)
• InChIKey: PLBFZXWVJXTHBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methanesulfonyl-1'-(6-methoxypyrimidin-4-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-methanesulfonyl-1'-(6-methoxypyrimidin-4-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 1'-(6-methoxypyrimidin-4-yl)-5-(methylsulfonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.337817
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.93063724
• LogD (pH = 7.4): -0.42799872
• Log P: -0.41542733
• Molar Refractivity: 97.9469 cm^3
• Polarizability: 37.285084 Å^3
• Polar Surface Area: 104.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.57
• LOG S: -2.45
• Polar Surface Area: 104.31 Å^2
• Rotatable Bonds: 2