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

• ChemBase ID: 556951
• Molecular Formular: C19H20N4O
• Molecular Mass: 320.3883
• Monoisotopic Mass: 320.16371128
• SMILES: N1(C(=O)c2cc3c([nH]cc3)cc2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: O=C(c1ccc2c(c1)cc[nH]2)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C19H20N4O/c1-19(2,3)18-21-9-14-10-23(11-16(14)22-18)17(24)13-4-5-15-12(8-13)6-7-20-15/h4-9,20H,10-11H2,1-3H3
• InChIKey: IASQERJSTDVIBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.911212
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3408167
• LogD (pH = 7.4): 3.3408523
• Log P: 3.3408527
• Molar Refractivity: 93.6524 cm^3
• Polarizability: 36.41228 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: 0.71
• LOG S: -2.14
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2