3-{[2-(1H-indol-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl](methyl)amino}-N-methylpropanamide

• ChemBase ID: 448704
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: c1(c2nc(c3c(n2)CNC3)N(CCC(=O)NC)C)c[nH]c2c1cccc2
• Canonical SMILES: CNC(=O)CCN(c1nc(nc2c1CNC2)c1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C19H22N6O/c1-20-17(26)7-8-25(2)19-14-9-21-11-16(14)23-18(24-19)13-10-22-15-6-4-3-5-12(13)15/h3-6,10,21-22H,7-9,11H2,1-2H3,(H,20,26)
• InChIKey: ZMTOFRSNBNLLLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(1H-indol-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl](methyl)amino}-N-methylpropanamide
• IUPAC Traditional name: 3-{[2-(1H-indol-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl](methyl)amino}-N-methylpropanamide
• Synonyms: 3-[[2-(1H-indol-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl](methyl)amino]-N-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.580368
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.17358391
• LogD (pH = 7.4): 1.5078745
• Log P: 1.9453976
• Molar Refractivity: 112.7453 cm^3
• Polarizability: 40.064194 Å^3
• Polar Surface Area: 85.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.13
• LOG S: -2.95
• Polar Surface Area: 85.94 Å^2
• Rotatable Bonds: 5