1-[2-(1H-indol-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan-5-one

• ChemBase ID: 415467
• Molecular Formular: C19H20N6O
• Molecular Mass: 348.4017
• Monoisotopic Mass: 348.16985929
• SMILES: c1(c2nc(c3c(n2)CNC3)N2CCC(=O)NCC2)c[nH]c2c1cccc2
• Canonical SMILES: O=C1NCCN(CC1)c1nc(nc2c1CNC2)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H20N6O/c26-17-5-7-25(8-6-21-17)19-14-9-20-11-16(14)23-18(24-19)13-10-22-15-4-2-1-3-12(13)15/h1-4,10,20,22H,5-9,11H2,(H,21,26)
• InChIKey: AYNBLKLPAQIIKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1H-indol-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan-5-one
• IUPAC Traditional name: 1-[2-(1H-indol-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan-5-one
• Synonyms: 1-[2-(1H-indol-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.508526
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.3455793
• LogD (pH = 7.4): 1.3353788
• Log P: 1.7718719
• Molar Refractivity: 110.7763 cm^3
• Polarizability: 39.329628 Å^3
• Polar Surface Area: 85.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.32
• LOG S: -1.92
• Polar Surface Area: 85.94 Å^2
• Rotatable Bonds: 2