1-[2-amino-7-methyl-4-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-(2-methylphenyl)ethan-1-one

• ChemBase ID: 617191
• Molecular Formular: C21H21N5O
• Molecular Mass: 359.42434
• Monoisotopic Mass: 359.17461032
• SMILES: c12c(C(N(C(=O)Cc3c(C)cccc3)C2)C)nc(nc1c1ccncc1)N
• Canonical SMILES: Nc1nc2C(C)N(Cc2c(n1)c1ccncc1)C(=O)Cc1ccccc1C
• InChI: InChI=1S/C21H21N5O/c1-13-5-3-4-6-16(13)11-18(27)26-12-17-19(14(26)2)24-21(22)25-20(17)15-7-9-23-10-8-15/h3-10,14H,11-12H2,1-2H3,(H2,22,24,25)
• InChIKey: YODPYJXLZNSYEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-amino-7-methyl-4-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-(2-methylphenyl)ethan-1-one
• IUPAC Traditional name: 1-[2-amino-7-methyl-4-(pyridin-4-yl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-(2-methylphenyl)ethanone
• Synonyms: 7-methyl-6-[(2-methylphenyl)acetyl]-4-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.330202
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6202924
• LogD (pH = 7.4): 2.632358
• Log P: 2.6325145
• Molar Refractivity: 105.0793 cm^3
• Polarizability: 40.781498 Å^3
• Polar Surface Area: 85.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.06
• LOG S: -4.43
• Polar Surface Area: 85.0 Å^2
• Rotatable Bonds: 3