N-(1,2-diethyl-1H-1,3-benzodiazol-5-yl)-2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

• ChemBase ID: 864822
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: c12c(=O)n(c(nc1CN(C(=O)Nc1cc3nc(n(c3cc1)CC)CC)C2)C)C
• Canonical SMILES: CCn1c(CC)nc2c1ccc(c2)NC(=O)N1Cc2c(C1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C20H24N6O2/c1-5-18-23-15-9-13(7-8-17(15)26(18)6-2)22-20(28)25-10-14-16(11-25)21-12(3)24(4)19(14)27/h7-9H,5-6,10-11H2,1-4H3,(H,22,28)
• InChIKey: BITVUTXPSCFJJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,2-diethyl-1H-1,3-benzodiazol-5-yl)-2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-(1,2-diethyl-1,3-benzodiazol-5-yl)-2,3-dimethyl-4-oxo-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• Synonyms: N-(1,2-diethyl-1H-benzimidazol-5-yl)-2,3-dimethyl-4-oxo-3,4,5,7-tetrahydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.815909
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4747177
• LogD (pH = 7.4): 1.0209826
• Log P: 1.036794
• Molar Refractivity: 108.2329 cm^3
• Polarizability: 40.993404 Å^3
• Polar Surface Area: 82.83 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: 1.76
• LOG S: -3.48
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 3