N-(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)-2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

• ChemBase ID: 604507
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: c1(NC(=O)N2Cc3c(nc(nc3)c3ccccc3)C2)c(c(nn1C)C)CC
• Canonical SMILES: CCc1c(C)nn(c1NC(=O)N1Cc2c(C1)nc(nc2)c1ccccc1)C
• InChI: InChI=1S/C20H22N6O/c1-4-16-13(2)24-25(3)19(16)23-20(27)26-11-15-10-21-18(22-17(15)12-26)14-8-6-5-7-9-14/h5-10H,4,11-12H2,1-3H3,(H,23,27)
• InChIKey: AFFGVBSHWGPZAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)-2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-(4-ethyl-2,5-dimethylpyrazol-3-yl)-2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• Synonyms: N-(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)-2-phenyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.706838
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.009369
• LogD (pH = 7.4): 3.0098662
• Log P: 3.009873
• Molar Refractivity: 126.5019 cm^3
• Polarizability: 39.466442 Å^3
• Polar Surface Area: 75.94 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: 2.47
• LOG S: -3.95
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 3