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

• ChemBase ID: 712419
• Molecular Formular: C21H18N8
• Molecular Mass: 382.42122
• Monoisotopic Mass: 382.16544262
• SMILES: n1(c2ncc(c3c4c(nc(c3)NCc3cnccc3)[nH]cc4)c(c2)C)cnnc1
• Canonical SMILES: Cc1cc(ncc1c1cc(NCc2cccnc2)nc2c1cc[nH]2)n1cnnc1
• InChI: InChI=1S/C21H18N8/c1-14-7-20(29-12-26-27-13-29)25-11-18(14)17-8-19(28-21-16(17)4-6-23-21)24-10-15-3-2-5-22-9-15/h2-9,11-13H,10H2,1H3,(H2,23,24,28)
• InChIKey: KUYLQIBHYQYDQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.024804
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.4734786
• LogD (pH = 7.4): 2.1184826
• Log P: 2.1359785
• Molar Refractivity: 124.4018 cm^3
• Polarizability: 43.004448 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: 1.52
• LOG S: -1.99
• Polar Surface Area: 97.2 Å^2
• Rotatable Bonds: 5