6-{5-methanesulfonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}pyrimidin-4-amine

• ChemBase ID: 781429
• Molecular Formular: C15H21N7O2S
• Molecular Mass: 363.43794
• Monoisotopic Mass: 363.14774395
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(c1cc(ncn1)N)CC2
• Canonical SMILES: Nc1ncnc(c1)N1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C
• InChI: InChI=1S/C15H21N7O2S/c1-25(23,24)22-5-2-11-14(20-9-17-11)15(22)3-6-21(7-4-15)13-8-12(16)18-10-19-13/h8-10H,2-7H2,1H3,(H,17,20)(H2,16,18,19)
• InChIKey: PRGOLOGFDHMFDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.33782
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.0705488
• LogD (pH = 7.4): -1.3155318
• Log P: -1.086682
• Molar Refractivity: 96.1841 cm^3
• Polarizability: 35.89131 Å^3
• Polar Surface Area: 121.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.16
• LOG S: -3.02
• Polar Surface Area: 121.1 Å^2
• Rotatable Bonds: 1