2-(2-ethoxypyridin-3-yl)-2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid

• ChemBase ID: 860548
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c1(C(N2CCN(Cc3ccncc3)CCC2)C(=O)O)c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1C(N1CCCN(CC1)Cc1ccncc1)C(=O)O
• InChI: InChI=1S/C20H26N4O3/c1-2-27-19-17(5-3-8-22-19)18(20(25)26)24-12-4-11-23(13-14-24)15-16-6-9-21-10-7-16/h3,5-10,18H,2,4,11-15H2,1H3,(H,25,26)
• InChIKey: FEDHUNJJUDGKQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethoxypyridin-3-yl)-2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid
• IUPAC Traditional name: (2-ethoxypyridin-3-yl)[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid
• Synonyms: (2-ethoxypyridin-3-yl)[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.1939229
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.1917305
• LogD (pH = 7.4): -1.1555338
• Log P: -1.1438789
• Molar Refractivity: 103.1702 cm^3
• Polarizability: 40.050957 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.32
• LOG S: -3.8
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 7