2-[2-({methyl[(1-methylpyrrolidin-2-yl)methyl]amino}methyl)-4-(pyrazin-2-yl)phenoxy]acetic acid

• ChemBase ID: 524573
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c1(cc(c2nccnc2)ccc1OCC(=O)O)CN(CC1N(CCC1)C)C
• Canonical SMILES: CN(Cc1cc(ccc1OCC(=O)O)c1cnccn1)CC1CCCN1C
• InChI: InChI=1S/C20H26N4O3/c1-23(13-17-4-3-9-24(17)2)12-16-10-15(18-11-21-7-8-22-18)5-6-19(16)27-14-20(25)26/h5-8,10-11,17H,3-4,9,12-14H2,1-2H3,(H,25,26)
• InChIKey: RJTVWKPQFLJGIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({methyl[(1-methylpyrrolidin-2-yl)methyl]amino}methyl)-4-(pyrazin-2-yl)phenoxy]acetic acid
• IUPAC Traditional name: 2-({methyl[(1-methylpyrrolidin-2-yl)methyl]amino}methyl)-4-(pyrazin-2-yl)phenoxyacetic acid
• Synonyms: [2-({methyl[(1-methylpyrrolidin-2-yl)methyl]amino}methyl)-4-pyrazin-2-ylphenoxy]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0928013
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.5524167
• LogD (pH = 7.4): -1.4192079
• Log P: -1.4202816
• Molar Refractivity: 102.8292 cm^3
• Polarizability: 41.406193 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.1
• LOG S: -4.91
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 8