N-[2-(dimethylamino)ethyl]-4-{2-methyl-1H-imidazo[4,5-b]pyridin-6-yl}-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 838581
• Molecular Formular: C18H21N7
• Molecular Mass: 335.40624
• Monoisotopic Mass: 335.18584371
• SMILES: n1c2c([nH]c1C)cc(c1c3c(nc(c1)NCCN(C)C)[nH]cc3)cn2
• Canonical SMILES: CN(CCNc1cc(c2cnc3c(c2)[nH]c(n3)C)c2c(n1)[nH]cc2)C
• InChI: InChI=1S/C18H21N7/c1-11-22-15-8-12(10-21-18(15)23-11)14-9-16(19-6-7-25(2)3)24-17-13(14)4-5-20-17/h4-5,8-10H,6-7H2,1-3H3,(H2,19,20,24)(H,21,22,23)
• InChIKey: TVRCEBQAORZBHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-4-{2-methyl-1H-imidazo[4,5-b]pyridin-6-yl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-4-{2-methyl-1H-imidazo[4,5-b]pyridin-6-yl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: N,N-dimethyl-N'-[4-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]ethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.0144
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.6892447
• LogD (pH = 7.4): 0.05484123
• Log P: 1.471558
• Molar Refractivity: 101.3699 cm^3
• Polarizability: 39.5274 Å^3
• Polar Surface Area: 85.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.68
• LOG S: -3.18
• Polar Surface Area: 85.52 Å^2
• Rotatable Bonds: 5