6-{4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]butanoyl}-1H,2H,3H,4H,5H,6H,7H,8H-pyrazolo[3,4-d]azepin-3-one

• ChemBase ID: 691744
• Molecular Formular: C21H28N6O3
• Molecular Mass: 412.48542
• Monoisotopic Mass: 412.22228879
• SMILES: n1(c(nc2c1nccc2)CCCC(=O)N1CCc2c(=O)[nH][nH]c2CC1)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)N2CCc3c(CC2)[nH][nH]c3=O)nc2c1nccc2)C
• InChI: InChI=1S/C21H28N6O3/c1-14(13-30-2)27-18(23-17-5-4-10-22-20(17)27)6-3-7-19(28)26-11-8-15-16(9-12-26)24-25-21(15)29/h4-5,10,14H,3,6-9,11-13H2,1-2H3,(H2,24,25,29)
• InChIKey: PIURPGLNJHHCDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]butanoyl}-1H,2H,3H,4H,5H,6H,7H,8H-pyrazolo[3,4-d]azepin-3-one
• IUPAC Traditional name: 6-{4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]butanoyl}-1H,2H,4H,5H,7H,8H-pyrazolo[3,4-d]azepin-3-one
• Synonyms: 6-{4-[3-(2-methoxy-1-methylethyl)-3H-imidazo[4,5-b]pyridin-2-yl]butanoyl}-1,4,5,6,7,8-hexahydropyrazolo[3,4-d]azepin-3(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.327488
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.11585151
• LogD (pH = 7.4): -0.11568559
• Log P: -0.11563744
• Molar Refractivity: 122.9078 cm^3
• Polarizability: 43.207687 Å^3
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.41
• LOG S: -2.52
• Polar Surface Area: 108.9 Å^2
• Rotatable Bonds: 7