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

• ChemBase ID: 702525
• Molecular Formular: C17H19ClN4O
• Molecular Mass: 330.81196
• Monoisotopic Mass: 330.12473893
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(c(cc1)O)Cl)NCCN(C)C
• Canonical SMILES: CN(CCNc1cc(c2ccc(c(c2)Cl)O)c2c(n1)[nH]cc2)C
• InChI: InChI=1S/C17H19ClN4O/c1-22(2)8-7-19-16-10-13(12-5-6-20-17(12)21-16)11-3-4-15(23)14(18)9-11/h3-6,9-10,23H,7-8H2,1-2H3,(H2,19,20,21)
• InChIKey: SJVCKDBDSOAQCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)phenol
• IUPAC Traditional name: 2-chloro-4-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)phenol
• Synonyms: 2-chloro-4-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7320514
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.13165161
• LogD (pH = 7.4): 1.8515722
• Log P: 2.1305828
• Molar Refractivity: 95.3885 cm^3
• Polarizability: 37.4462 Å^3
• Polar Surface Area: 64.18 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: 2.8
• LOG S: -2.42
• Polar Surface Area: 64.18 Å^2
• Rotatable Bonds: 5