2-methyl-6-[3-(1-methylpiperidin-3-yl)propanoyl]-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase ID: 385881
• Molecular Formular: C16H24N4O2
• Molecular Mass: 304.38736
• Monoisotopic Mass: 304.18992603
• SMILES: c12c(nc([nH]c1=O)C)CN(C2)C(=O)CCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCC(=O)N1Cc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C16H24N4O2/c1-11-17-14-10-20(9-13(14)16(22)18-11)15(21)6-5-12-4-3-7-19(2)8-12/h12H,3-10H2,1-2H3,(H,17,18,22)
• InChIKey: JCFGNWCELBKJJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-[3-(1-methylpiperidin-3-yl)propanoyl]-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 2-methyl-6-[3-(1-methylpiperidin-3-yl)propanoyl]-3H,5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• Synonyms: 2-methyl-6-[3-(1-methyl-3-piperidinyl)propanoyl]-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.444169
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.8239446
• LogD (pH = 7.4): -2.2727876
• Log P: -1.1083674
• Molar Refractivity: 85.4064 cm^3
• Polarizability: 32.456524 Å^3
• Polar Surface Area: 65.01 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: 0.71
• LOG S: -2.03
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 3