N-(1H-indol-5-yl)-4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carboxamide

• ChemBase ID: 551897
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: C(=O)(N1CCN(Cc2ncccc2)CCC1)Nc1cc2c([nH]cc2)cc1
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1ccccn1)Nc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C20H23N5O/c26-20(23-17-5-6-19-16(14-17)7-9-22-19)25-11-3-10-24(12-13-25)15-18-4-1-2-8-21-18/h1-2,4-9,14,22H,3,10-13,15H2,(H,23,26)
• InChIKey: SONMYEUDMWUAGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indol-5-yl)-4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: N-(1H-indol-5-yl)-4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carboxamide
• Synonyms: N-1H-indol-5-yl-4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.190165
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7503038
• LogD (pH = 7.4): 1.8492163
• Log P: 1.9188766
• Molar Refractivity: 103.3266 cm^3
• Polarizability: 40.26157 Å^3
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.1
• LOG S: -1.39
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 3