2-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-5-methyl-4-(1-methyl-1H-pyrazol-5-yl)pyrimidine

• ChemBase ID: 739474
• Molecular Formular: C19H25N7O2
• Molecular Mass: 383.4475
• Monoisotopic Mass: 383.20697308
• SMILES: c1(c2nc(N3CC(c4nc(no4)CCOC)CCC3)ncc2C)n(ncc1)C
• Canonical SMILES: COCCc1noc(n1)C1CCCN(C1)c1ncc(c(n1)c1ccnn1C)C
• InChI: InChI=1S/C19H25N7O2/c1-13-11-20-19(23-17(13)15-6-8-21-25(15)2)26-9-4-5-14(12-26)18-22-16(24-28-18)7-10-27-3/h6,8,11,14H,4-5,7,9-10,12H2,1-3H3
• InChIKey: NICAWYJEEFNKRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-5-methyl-4-(1-methyl-1H-pyrazol-5-yl)pyrimidine
• IUPAC Traditional name: 2-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-5-methyl-4-(2-methylpyrazol-3-yl)pyrimidine
• Synonyms: 2-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-piperidinyl}-5-methyl-4-(1-methyl-1H-pyrazol-5-yl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.4544861
• LogD (pH = 7.4): 2.456869
• Log P: 2.4568994
• Molar Refractivity: 118.1594 cm^3
• Polarizability: 40.220947 Å^3
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.68
• LOG S: -2.57
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 6