5-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-1H-indole

• ChemBase ID: 521457
• Molecular Formular: C19H20N4O
• Molecular Mass: 320.3883
• Monoisotopic Mass: 320.16371128
• SMILES: N1(C(=O)c2cc3c([nH]cc3)cc2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)c1ccc2c(c1)cc[nH]2)C
• InChI: InChI=1S/C19H20N4O/c1-12(2)7-18-21-9-15-10-23(11-17(15)22-18)19(24)14-3-4-16-13(8-14)5-6-20-16/h3-6,8-9,12,20H,7,10-11H2,1-2H3
• InChIKey: LCXYGCFJVBKEMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-1H-indole
• IUPAC Traditional name: 5-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-1H-indole
• Synonyms: 6-(1H-indol-5-ylcarbonyl)-2-isobutyl-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): 2.9423797
• LogD (pH = 7.4): 2.9424462
• Log P: 2.942447
• Molar Refractivity: 93.7265 cm^3
• Polarizability: 36.412968 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.89
• LOG S: -2.3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3