5-({3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}methyl)-1,2,4-oxadiazole-3-carboxamide

• ChemBase ID: 613678
• Molecular Formular: C18H25N7O2
• Molecular Mass: 371.4368
• Monoisotopic Mass: 371.20697308
• SMILES: c1(nc(on1)CN1CC(c2cc(nc(n2)C)N2CCCC2)CCC1)C(=O)N
• Canonical SMILES: Cc1nc(cc(n1)N1CCCC1)C1CCCN(C1)Cc1onc(n1)C(=O)N
• InChI: InChI=1S/C18H25N7O2/c1-12-20-14(9-15(21-12)25-7-2-3-8-25)13-5-4-6-24(10-13)11-16-22-18(17(19)26)23-27-16/h9,13H,2-8,10-11H2,1H3,(H2,19,26)
• InChIKey: VIVFBVQHLWCSOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}methyl)-1,2,4-oxadiazole-3-carboxamide
• IUPAC Traditional name: 5-({3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}methyl)-1,2,4-oxadiazole-3-carboxamide
• Synonyms: 5-({3-[2-methyl-6-(1-pyrrolidinyl)-4-pyrimidinyl]-1-piperidinyl}methyl)-1,2,4-oxadiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.183402
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.69594073
• LogD (pH = 7.4): 1.6821616
• Log P: 1.7230963
• Molar Refractivity: 103.0886 cm^3
• Polarizability: 37.46698 Å^3
• Polar Surface Area: 114.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.39
• LOG S: -2.24
• Polar Surface Area: 114.27 Å^2
• Rotatable Bonds: 5