2-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}-4-(trimethyl-1H-pyrazol-4-yl)pyrimidine

• ChemBase ID: 378126
• Molecular Formular: C21H22N8O
• Molecular Mass: 402.45238
• Monoisotopic Mass: 402.19165736
• SMILES: c1(c(nn(c1C)C)C)c1nc(N2C(c3nc(no3)c3cnccc3)CCC2)ncc1
• Canonical SMILES: Cc1nn(c(c1c1ccnc(n1)N1CCCC1c1onc(n1)c1cccnc1)C)C
• InChI: InChI=1S/C21H22N8O/c1-13-18(14(2)28(3)26-13)16-8-10-23-21(24-16)29-11-5-7-17(29)20-25-19(27-30-20)15-6-4-9-22-12-15/h4,6,8-10,12,17H,5,7,11H2,1-3H3
• InChIKey: VXXUVIWTORBTNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}-4-(trimethyl-1H-pyrazol-4-yl)pyrimidine
• IUPAC Traditional name: 2-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}-4-(trimethylpyrazol-4-yl)pyrimidine
• Synonyms: 2-[2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.9490478
• LogD (pH = 7.4): 2.9570014
• Log P: 2.9571035
• Molar Refractivity: 135.6019 cm^3
• Polarizability: 43.45098 Å^3
• Polar Surface Area: 98.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.38
• LOG S: -3.31
• Polar Surface Area: 98.65 Å^2
• Rotatable Bonds: 7