6-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2,3,4,9-tetrahydro-1H-carbazole

• ChemBase ID: 653696
• Molecular Formular: C21H22N4O
• Molecular Mass: 346.42558
• Monoisotopic Mass: 346.17936134
• SMILES: N1(C(=O)c2cc3c4c([nH]c3cc2)CCCC4)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C21H22N4O/c1-2-20-22-10-14-11-25(12-19(14)24-20)21(26)13-7-8-18-16(9-13)15-5-3-4-6-17(15)23-18/h7-10,23H,2-6,11-12H2,1H3
• InChIKey: XDXJZWVIPUDAKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2,3,4,9-tetrahydro-1H-carbazole
• IUPAC Traditional name: 3-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-6,7,8,9-tetrahydro-5H-carbazole
• Synonyms: 6-[(2-ethyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]-2,3,4,9-tetrahydro-1H-carbazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.821423
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3135436
• LogD (pH = 7.4): 3.3136218
• Log P: 3.3136227
• Molar Refractivity: 102.0906 cm^3
• Polarizability: 39.207077 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: 1.7
• LOG S: -3.18
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2