3-{2-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-yl]morpholine-4-carbonyl}-N-methylpyridin-2-amine

• ChemBase ID: 457030
• Molecular Formular: C15H21N7O3
• Molecular Mass: 347.37234
• Monoisotopic Mass: 347.17058757
• SMILES: c1(n(nnn1)CCOC)C1CN(C(=O)c2c(nccc2)NC)CCO1
• Canonical SMILES: COCCn1nnnc1C1OCCN(C1)C(=O)c1cccnc1NC
• InChI: InChI=1S/C15H21N7O3/c1-16-13-11(4-3-5-17-13)15(23)21-6-9-25-12(10-21)14-18-19-20-22(14)7-8-24-2/h3-5,12H,6-10H2,1-2H3,(H,16,17)
• InChIKey: JXJXKBQESSBECA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-yl]morpholine-4-carbonyl}-N-methylpyridin-2-amine
• IUPAC Traditional name: 3-{2-[1-(2-methoxyethyl)-1,2,3,4-tetrazol-5-yl]morpholine-4-carbonyl}-N-methylpyridin-2-amine
• Synonyms: 3-({2-[1-(2-methoxyethyl)-1H-tetrazol-5-yl]morpholin-4-yl}carbonyl)-N-methylpyridin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.857277
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -0.3221374
• LogD (pH = 7.4): -0.109208725
• Log P: -0.10561274
• Molar Refractivity: 104.5597 cm^3
• Polarizability: 33.509388 Å^3
• Polar Surface Area: 107.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.67
• LOG S: -2.47
• Polar Surface Area: 107.29 Å^2
• Rotatable Bonds: 6