4-[3,5-dimethyl-1-(1H-1,2,3,4-tetrazol-5-yl)-1H-pyrazol-4-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 395782
• Molecular Formular: C14H15N9
• Molecular Mass: 309.3292
• Monoisotopic Mass: 309.14504153
• SMILES: n1(c2nnn[nH]2)nc(c(c1C)c1c2c(nc(c1)NC)[nH]cc2)C
• Canonical SMILES: CNc1nc2[nH]ccc2c(c1)c1c(C)nn(c1C)c1[nH]nnn1
• InChI: InChI=1S/C14H15N9/c1-7-12(8(2)23(20-7)14-18-21-22-19-14)10-6-11(15-3)17-13-9(10)4-5-16-13/h4-6H,1-3H3,(H2,15,16,17)(H,18,19,21,22)
• InChIKey: QZQXJNDICJGKKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.938292
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.8180882
• LogD (pH = 7.4): -0.055477258
• Log P: 0.74790436
• Molar Refractivity: 90.4205 cm^3
• Polarizability: 32.904133 Å^3
• Polar Surface Area: 112.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.97
• LOG S: -3.14
• Polar Surface Area: 112.99 Å^2
• Rotatable Bonds: 3