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

• ChemBase ID: 388376
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N1Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)c1[nH]c2c(c1C)cc(cc2C)C)C
• InChI: InChI=1S/C22H26N4O/c1-12(2)6-19-23-9-16-10-26(11-18(16)24-19)22(27)21-15(5)17-8-13(3)7-14(4)20(17)25-21/h7-9,12,25H,6,10-11H2,1-5H3
• InChIKey: JZCWTJLYDCZFDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.039961
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.317428
• LogD (pH = 7.4): 4.3174944
• Log P: 4.3174953
• Molar Refractivity: 108.7276 cm^3
• Polarizability: 41.71683 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: 1.9
• LOG S: -3.46
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3