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

• ChemBase ID: 786590
• Molecular Formular: C16H19N9O
• Molecular Mass: 353.38176
• Monoisotopic Mass: 353.17125627
• SMILES: n1(c2nnn[nH]2)nc(c(c1C)c1c2c(nc(c1)NCCOC)[nH]cc2)C
• Canonical SMILES: COCCNc1nc2[nH]ccc2c(c1)c1c(C)nn(c1C)c1[nH]nnn1
• InChI: InChI=1S/C16H19N9O/c1-9-14(10(2)25(22-9)16-20-23-24-21-16)12-8-13(17-6-7-26-3)19-15-11(12)4-5-18-15/h4-5,8H,6-7H2,1-3H3,(H2,17,18,19)(H,20,21,23,24)
• InChIKey: LJFTUHANMZTDIQ-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-(2-methoxyethyl)-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-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: 4-[3,5-dimethyl-1-(1H-tetrazol-5-yl)-1H-pyrazol-4-yl]-N-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.919326
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.79619026
• LogD (pH = 7.4): -0.10184506
• Log P: 0.71288574
• Molar Refractivity: 101.464 cm^3
• Polarizability: 37.28611 Å^3
• Polar Surface Area: 122.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.56
• LOG S: -3.11
• Polar Surface Area: 122.22 Å^2
• Rotatable Bonds: 6