5-methyl-3-{[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl}-1H-indole-2-carboxylic acid

• ChemBase ID: 636192
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: c1(c([nH]c2c1cc(cc2)C)C(=O)O)CN1CCN(Cc2ccncc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)c(CN1CCCN(CC1)Cc1ccncc1)c([nH]2)C(=O)O
• InChI: InChI=1S/C22H26N4O2/c1-16-3-4-20-18(13-16)19(21(24-20)22(27)28)15-26-10-2-9-25(11-12-26)14-17-5-7-23-8-6-17/h3-8,13,24H,2,9-12,14-15H2,1H3,(H,27,28)
• InChIKey: PLXKTQXOZLVWKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-{[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl}-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 5-methyl-3-{[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl}-1H-indole-2-carboxylic acid
• Synonyms: 5-methyl-3-{[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl}-1H-indole-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8734546
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.38107815
• LogD (pH = 7.4): -0.21789642
• Log P: -0.21987581
• Molar Refractivity: 111.2333 cm^3
• Polarizability: 43.550262 Å^3
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.21
• LOG S: -2.55
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 5