2-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-3,5-dimethyl-1H-indole

• ChemBase ID: 514800
• Molecular Formular: C19H20N4O
• Molecular Mass: 320.3883
• Monoisotopic Mass: 320.16371128
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N1Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1[nH]c2c(c1C)cc(cc2)C
• InChI: InChI=1S/C19H20N4O/c1-4-17-20-8-13-9-23(10-16(13)21-17)19(24)18-12(3)14-7-11(2)5-6-15(14)22-18/h5-8,22H,4,9-10H2,1-3H3
• InChIKey: SONPTFIPIVUAKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-3,5-dimethyl-1H-indole
• IUPAC Traditional name: 2-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-3,5-dimethyl-1H-indole
• Synonyms: 6-[(3,5-dimethyl-1H-indol-2-yl)carbonyl]-2-ethyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.731476
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.089439
• LogD (pH = 7.4): 3.089517
• Log P: 3.0895183
• Molar Refractivity: 94.5368 cm^3
• Polarizability: 36.26216 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.56
• LOG S: -2.02
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2