N-{2-[bis(propan-2-yl)amino]ethyl}-2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 590880
• Molecular Formular: C19H28N6
• Molecular Mass: 340.46582
• Monoisotopic Mass: 340.23754493
• SMILES: n1c(nc2c(c1NCCN(C(C)C)C(C)C)CNC2)c1cnccc1
• Canonical SMILES: CC(N(C(C)C)CCNc1nc(nc2c1CNC2)c1cccnc1)C
• InChI: InChI=1S/C19H28N6/c1-13(2)25(14(3)4)9-8-22-19-16-11-21-12-17(16)23-18(24-19)15-6-5-7-20-10-15/h5-7,10,13-14,21H,8-9,11-12H2,1-4H3,(H,22,23,24)
• InChIKey: MQVXENZNABMTAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[bis(propan-2-yl)amino]ethyl}-2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[2-(diisopropylamino)ethyl]-2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• Synonyms: N,N-diisopropyl-N'-[2-(3-pyridinyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-1,2-ethanediamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.841324
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.3513658
• LogD (pH = 7.4): -0.52157915
• Log P: 2.3094308
• Molar Refractivity: 114.1181 cm^3
• Polarizability: 39.807957 Å^3
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.01
• LOG S: -1.54
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 7