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

• ChemBase ID: 387133
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: c12nc(cc(c1cc[nH]2)c1ccc(C(=O)N)cc1)NCCN(C)C
• Canonical SMILES: CN(CCNc1cc(c2ccc(cc2)C(=O)N)c2c(n1)[nH]cc2)C
• InChI: InChI=1S/C18H21N5O/c1-23(2)10-9-20-16-11-15(14-7-8-21-18(14)22-16)12-3-5-13(6-4-12)17(19)24/h3-8,11H,9-10H2,1-2H3,(H2,19,24)(H2,20,21,22)
• InChIKey: VIQZQFUPRNWMBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.313245
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.3834966
• LogD (pH = 7.4): 0.3870094
• Log P: 1.8055433
• Molar Refractivity: 97.6812 cm^3
• Polarizability: 37.81303 Å^3
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.46
• LOG S: -2.81
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 6