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

• ChemBase ID: 383036
• Molecular Formular: C19H20N4O
• Molecular Mass: 320.3883
• Monoisotopic Mass: 320.16371128
• SMILES: c12[nH]c(c(c2cccc1C(=O)N1Cc2c(nc(nc2)CC)C1)C)C
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C19H20N4O/c1-4-17-20-8-13-9-23(10-16(13)22-17)19(24)15-7-5-6-14-11(2)12(3)21-18(14)15/h5-8,21H,4,9-10H2,1-3H3
• InChIKey: NPIBBCVBWBBBEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.07653
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8705294
• LogD (pH = 7.4): 2.8706079
• Log P: 2.8706088
• Molar Refractivity: 94.7678 cm^3
• Polarizability: 36.257538 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: 0.93
• LOG S: -2.33
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2