3-cyclobutyl-4-[2-(propan-2-yl)pyrimidin-4-yl]-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase ID: 362564
• Molecular Formular: C17H21N5O
• Molecular Mass: 311.38154
• Monoisotopic Mass: 311.17461032
• SMILES: c12c(n[nH]c1C1CCC1)NC(=O)CC2c1nc(ncc1)C(C)C
• Canonical SMILES: O=C1Nc2n[nH]c(c2C(C1)c1ccnc(n1)C(C)C)C1CCC1
• InChI: InChI=1S/C17H21N5O/c1-9(2)16-18-7-6-12(19-16)11-8-13(23)20-17-14(11)15(21-22-17)10-4-3-5-10/h6-7,9-11H,3-5,8H2,1-2H3,(H2,20,21,22,23)
• InChIKey: SHGBTYVEDOVIEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclobutyl-4-[2-(propan-2-yl)pyrimidin-4-yl]-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC Traditional name: 3-cyclobutyl-4-(2-isopropylpyrimidin-4-yl)-2H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• Synonyms: 3-cyclobutyl-4-(2-isopropylpyrimidin-4-yl)-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 11.5035715
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8658392
• LogD (pH = 7.4): 2.8659503
• Log P: 2.8659852
• Molar Refractivity: 89.8667 cm^3
• Polarizability: 32.947807 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 2
• Log P: 1.98
• LOG S: -3.16