1-ethyl-3-({methyl[(1-methylpyrrolidin-2-yl)methyl]amino}methyl)-1H-pyrrolo[2,3-c]pyridine-5-carboxylic acid

• ChemBase ID: 851567
• Molecular Formular: C18H26N4O2
• Molecular Mass: 330.42464
• Monoisotopic Mass: 330.20557609
• SMILES: c1(c2c(n(c1)CC)cnc(c2)C(=O)O)CN(CC1N(CCC1)C)C
• Canonical SMILES: CCn1cc(c2c1cnc(c2)C(=O)O)CN(CC1CCCN1C)C
• InChI: InChI=1S/C18H26N4O2/c1-4-22-11-13(10-20(2)12-14-6-5-7-21(14)3)15-8-16(18(23)24)19-9-17(15)22/h8-9,11,14H,4-7,10,12H2,1-3H3,(H,23,24)
• InChIKey: AYEYGMCMVACMHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-({methyl[(1-methylpyrrolidin-2-yl)methyl]amino}methyl)-1H-pyrrolo[2,3-c]pyridine-5-carboxylic acid
• IUPAC Traditional name: 1-ethyl-3-({methyl[(1-methylpyrrolidin-2-yl)methyl]amino}methyl)pyrrolo[2,3-c]pyridine-5-carboxylic acid
• Synonyms: 1-ethyl-3-({methyl[(1-methylpyrrolidin-2-yl)methyl]amino}methyl)-1H-pyrrolo[2,3-c]pyridine-5-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.2688292
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5631119
• LogD (pH = 7.4): -0.8448879
• Log P: -0.83556026
• Molar Refractivity: 95.2901 cm^3
• Polarizability: 37.641186 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.01
• LOG S: -2.47
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 6