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

• ChemBase ID: 594405
• Molecular Formular: C20H16N8
• Molecular Mass: 368.39464
• Monoisotopic Mass: 368.14979255
• SMILES: n1(c2ncc(c3c4c(nc(c3)NCc3ncccc3)[nH]cc4)cc2)cnnc1
• Canonical SMILES: c1ccc(nc1)CNc1cc(c2ccc(nc2)n2cnnc2)c2c(n1)[nH]cc2
• InChI: InChI=1S/C20H16N8/c1-2-7-21-15(3-1)11-23-18-9-17(16-6-8-22-20(16)27-18)14-4-5-19(24-10-14)28-12-25-26-13-28/h1-10,12-13H,11H2,(H2,22,23,27)
• InChIKey: WOVDGVZJLAMWAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.027327
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1463666
• LogD (pH = 7.4): 1.6891601
• Log P: 1.704029
• Molar Refractivity: 118.8384 cm^3
• Polarizability: 41.24126 Å^3
• Polar Surface Area: 97.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.06
• LOG S: -1.49
• Polar Surface Area: 97.2 Å^2
• Rotatable Bonds: 5