N-(propan-2-yl)-6-{6-[(pyridin-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrimidin-4-amine

• ChemBase ID: 519819
• Molecular Formular: C20H21N7
• Molecular Mass: 359.42764
• Monoisotopic Mass: 359.18584371
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(ncn1)NC(C)C)NCc1ncccc1
• Canonical SMILES: CC(Nc1ncnc(c1)c1cc(NCc2ccccn2)nc2c1cc[nH]2)C
• InChI: InChI=1S/C20H21N7/c1-13(2)26-19-10-17(24-12-25-19)16-9-18(27-20-15(16)6-8-22-20)23-11-14-5-3-4-7-21-14/h3-10,12-13H,11H2,1-2H3,(H2,22,23,27)(H,24,25,26)
• InChIKey: TUJVCSLFOMGXBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(propan-2-yl)-6-{6-[(pyridin-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrimidin-4-amine
• IUPAC Traditional name: N-isopropyl-6-{6-[(pyridin-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrimidin-4-amine
• Synonyms: 4-[6-(isopropylamino)pyrimidin-4-yl]-N-(pyridin-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.836746
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.6740339
• LogD (pH = 7.4): 2.8251982
• Log P: 2.8274896
• Molar Refractivity: 108.4842 cm^3
• Polarizability: 41.49898 Å^3
• Polar Surface Area: 91.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.6
• LOG S: -2.74
• Polar Surface Area: 91.41 Å^2
• Rotatable Bonds: 6