N-(2H-1,3-benzodioxol-5-yl)-2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

• ChemBase ID: 367115
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: N1(C(=O)Nc2cc3c(OCO3)cc2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)Nc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C18H20N4O3/c1-11(2)5-17-19-7-12-8-22(9-14(12)21-17)18(23)20-13-3-4-15-16(6-13)25-10-24-15/h3-4,6-7,11H,5,8-10H2,1-2H3,(H,20,23)
• InChIKey: SRFXXKRBZBGVGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• Synonyms: N-1,3-benzodioxol-5-yl-2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.410043
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7922273
• LogD (pH = 7.4): 2.7922938
• Log P: 2.792295
• Molar Refractivity: 92.8682 cm^3
• Polarizability: 35.036644 Å^3
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.64
• LOG S: -3.08
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 3