4-[5-(aminomethyl)pyridin-2-yl]-N-(pyridin-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 530783
• Molecular Formular: C19H18N6
• Molecular Mass: 330.38642
• Monoisotopic Mass: 330.15929461
• SMILES: c12nc(cc(c1cc[nH]2)c1ncc(cc1)CN)NCc1ccncc1
• Canonical SMILES: NCc1ccc(nc1)c1cc(NCc2ccncc2)nc2c1cc[nH]2
• InChI: InChI=1S/C19H18N6/c20-10-14-1-2-17(23-12-14)16-9-18(25-19-15(16)5-8-22-19)24-11-13-3-6-21-7-4-13/h1-9,12H,10-11,20H2,(H2,22,24,25)
• InChIKey: URKANOCWZYQEQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(aminomethyl)pyridin-2-yl]-N-(pyridin-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC Traditional name: 4-[5-(aminomethyl)pyridin-2-yl]-N-(pyridin-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: 4-[5-(aminomethyl)pyridin-2-yl]-N-(pyridin-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.841454
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.4677542
• LogD (pH = 7.4): -0.0101649305
• Log P: 1.7370055
• Molar Refractivity: 98.9839 cm^3
• Polarizability: 39.127266 Å^3
• Polar Surface Area: 92.51 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: 0.77
• LOG S: 0.04
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 5