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

• ChemBase ID: 363087
• Molecular Formular: C19H18N10
• Molecular Mass: 386.41322
• Monoisotopic Mass: 386.17159063
• SMILES: n1(c2nnn[nH]2)nc(c(c1C)c1c2c(nc(c1)NCc1ncccc1)[nH]cc2)C
• Canonical SMILES: Cc1nn(c(c1c1cc(NCc2ccccn2)nc2c1cc[nH]2)C)c1[nH]nnn1
• InChI: InChI=1S/C19H18N10/c1-11-17(12(2)29(26-11)19-24-27-28-25-19)15-9-16(23-18-14(15)6-8-21-18)22-10-13-5-3-4-7-20-13/h3-9H,10H2,1-2H3,(H2,21,22,23)(H,24,25,27,28)
• InChIKey: FYCXMDLEPVXAAE-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-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: 4-[3,5-dimethyl-1-(1H-tetrazol-5-yl)-1H-pyrazol-4-yl]-N-(2-pyridinylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.908865
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.4435017
• LogD (pH = 7.4): 0.5337412
• Log P: 1.3543949
• Molar Refractivity: 112.354 cm^3
• Polarizability: 41.59553 Å^3
• Polar Surface Area: 125.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 2.01
• LOG S: -2.43
• Polar Surface Area: 125.88 Å^2
• Rotatable Bonds: 5