N-[2-(dimethylamino)ethyl]-4-(4-methyl-1H-indazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 503720
• Molecular Formular: C19H22N6
• Molecular Mass: 334.41818
• Monoisotopic Mass: 334.19059473
• SMILES: c1(n[nH]c2c1c(ccc2)C)c1c2c(nc(c1)NCCN(C)C)[nH]cc2
• Canonical SMILES: CN(CCNc1cc(c2c(n1)[nH]cc2)c1n[nH]c2c1c(C)ccc2)C
• InChI: InChI=1S/C19H22N6/c1-12-5-4-6-15-17(12)18(24-23-15)14-11-16(20-9-10-25(2)3)22-19-13(14)7-8-21-19/h4-8,11H,9-10H2,1-3H3,(H,23,24)(H2,20,21,22)
• InChIKey: DJESGDHDOMOVNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-4-(4-methyl-1H-indazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-4-(4-methyl-1H-indazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: N,N-dimethyl-N'-[4-(4-methyl-1H-indazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]ethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.944887
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.08729949
• LogD (pH = 7.4): 1.7704642
• Log P: 3.1772366
• Molar Refractivity: 103.2871 cm^3
• Polarizability: 41.151356 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.26
• LOG S: -4.53
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 5