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

• ChemBase ID: 556966
• Molecular Formular: C23H23N5O
• Molecular Mass: 385.46162
• Monoisotopic Mass: 385.19026038
• SMILES: c1(c2c(nc(c1)NCc1cnccc1)[nH]cc2)c1c(C(=O)NC(C)C)cccc1
• Canonical SMILES: CC(NC(=O)c1ccccc1c1cc(NCc2cccnc2)nc2c1cc[nH]2)C
• InChI: InChI=1S/C23H23N5O/c1-15(2)27-23(29)19-8-4-3-7-17(19)20-12-21(28-22-18(20)9-11-25-22)26-14-16-6-5-10-24-13-16/h3-13,15H,14H2,1-2H3,(H,27,29)(H2,25,26,28)
• InChIKey: KXMLPBMZQZRHOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.905728
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.8406775
• LogD (pH = 7.4): 3.2819457
• Log P: 3.2907584
• Molar Refractivity: 116.1819 cm^3
• Polarizability: 44.99439 Å^3
• Polar Surface Area: 82.7 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: 2.47
• LOG S: -2.82
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 6