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

• ChemBase ID: 657689
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: c12c(nn(c1C)Cc1ccccc1)NC(=O)CC2c1nc(ncc1)C(C)C
• Canonical SMILES: O=C1Nc2nn(c(c2C(C1)c1ccnc(n1)C(C)C)C)Cc1ccccc1
• InChI: InChI=1S/C21H23N5O/c1-13(2)20-22-10-9-17(23-20)16-11-18(27)24-21-19(16)14(3)26(25-21)12-15-7-5-4-6-8-15/h4-10,13,16H,11-12H2,1-3H3,(H,24,25,27)
• InChIKey: DWDPKDGAEKLGKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.498209
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8033576
• LogD (pH = 7.4): 3.8034632
• Log P: 3.8034985
• Molar Refractivity: 117.9009 cm^3
• Polarizability: 39.493538 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.39
• LOG S: -3.87
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 4