N-{2-[4-(2,2-dimethyloxan-4-yl)-1H-1,2,3-triazol-1-yl]ethyl}-3-methylpyridin-2-amine

• ChemBase ID: 452902
• Molecular Formular: C17H25N5O
• Molecular Mass: 315.4133
• Monoisotopic Mass: 315.20591045
• SMILES: n1nn(cc1C1CC(OCC1)(C)C)CCNc1ncccc1C
• Canonical SMILES: Cc1cccnc1NCCn1nnc(c1)C1CCOC(C1)(C)C
• InChI: InChI=1S/C17H25N5O/c1-13-5-4-7-18-16(13)19-8-9-22-12-15(20-21-22)14-6-10-23-17(2,3)11-14/h4-5,7,12,14H,6,8-11H2,1-3H3,(H,18,19)
• InChIKey: FVTJATSORJICCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[4-(2,2-dimethyloxan-4-yl)-1H-1,2,3-triazol-1-yl]ethyl}-3-methylpyridin-2-amine
• IUPAC Traditional name: N-{2-[4-(2,2-dimethyloxan-4-yl)-1,2,3-triazol-1-yl]ethyl}-3-methylpyridin-2-amine
• Synonyms: N-{2-[4-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1H-1,2,3-triazol-1-yl]ethyl}-3-methylpyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1830851
• LogD (pH = 7.4): 2.2651322
• Log P: 2.4344633
• Molar Refractivity: 103.1982 cm^3
• Polarizability: 34.244175 Å^3
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.17
• LOG S: -3.35
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 5