5-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carbonyl}-2-(pyridin-3-yl)pyrimidine

• ChemBase ID: 676038
• Molecular Formular: C18H19N7O2
• Molecular Mass: 365.38916
• Monoisotopic Mass: 365.16002288
• SMILES: n1c(noc1C)CN1CCN(C(=O)c2cnc(nc2)c2cnccc2)CC1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)C(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C18H19N7O2/c1-13-22-16(23-27-13)12-24-5-7-25(8-6-24)18(26)15-10-20-17(21-11-15)14-3-2-4-19-9-14/h2-4,9-11H,5-8,12H2,1H3
• InChIKey: NHUOUVLBONRGRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carbonyl}-2-(pyridin-3-yl)pyrimidine
• IUPAC Traditional name: 5-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carbonyl}-2-(pyridin-3-yl)pyrimidine
• Synonyms: 5-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-piperazinyl}carbonyl)-2-(3-pyridinyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.44853458
• LogD (pH = 7.4): 0.4698182
• Log P: 0.47009343
• Molar Refractivity: 110.0785 cm^3
• Polarizability: 37.26401 Å^3
• Polar Surface Area: 101.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: -0.59
• LOG S: -2.67
• Polar Surface Area: 101.14 Å^2
• Rotatable Bonds: 4