4-methyl-6-({5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-1H,2H,3H-pyrazolo[3,4-b]pyridin-3-one

• ChemBase ID: 443576
• Molecular Formular: C19H23N7O2
• Molecular Mass: 381.43162
• Monoisotopic Mass: 381.19132301
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)c1nc3c(c(=O)[nH][nH]3)c(c1)C)CC2
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)C(=O)c1cc(C)c3c(n1)[nH][nH]c3=O)nc[nH]2
• InChI: InChI=1S/C19H23N7O2/c1-11-9-13(22-16-14(11)17(27)24-23-16)18(28)26-7-4-19(5-8-26)15-12(20-10-21-15)3-6-25(19)2/h9-10H,3-8H2,1-2H3,(H,20,21)(H2,22,23,24,27)
• InChIKey: MQHIEXNVGJCISL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-6-({5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-1H,2H,3H-pyrazolo[3,4-b]pyridin-3-one
• IUPAC Traditional name: 4-methyl-6-({5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-1H,2H-pyrazolo[3,4-b]pyridin-3-one
• Synonyms: 4-methyl-6-[(5-methyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)carbonyl]-1,2-dihydro-3H-pyrazolo[3,4-b]pyridin-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.9762
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.8313156
• LogD (pH = 7.4): 0.52471894
• Log P: 0.6998832
• Molar Refractivity: 106.2902 cm^3
• Polarizability: 38.468754 Å^3
• Polar Surface Area: 106.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.45
• LOG S: -2.91
• Polar Surface Area: 113.77 Å^2
• Rotatable Bonds: 1