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

• ChemBase ID: 447525
• Molecular Formular: C18H20N6S
• Molecular Mass: 352.4566
• Monoisotopic Mass: 352.14701567
• SMILES: n1c(sc2c1cc(c1c3c(nc(c1)NCCN(C)C)[nH]cc3)cc2)N
• Canonical SMILES: CN(CCNc1cc(c2ccc3c(c2)nc(s3)N)c2c(n1)[nH]cc2)C
• InChI: InChI=1S/C18H20N6S/c1-24(2)8-7-20-16-10-13(12-5-6-21-17(12)23-16)11-3-4-15-14(9-11)22-18(19)25-15/h3-6,9-10H,7-8H2,1-2H3,(H2,19,22)(H2,20,21,23)
• InChIKey: LMCYXTGJYHBWGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.025584
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.2718602
• LogD (pH = 7.4): 1.5314069
• Log P: 2.950453
• Molar Refractivity: 103.8472 cm^3
• Polarizability: 41.422153 Å^3
• Polar Surface Area: 82.86 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: 2.72
• LOG S: -4.2
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 5