N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase ID: 851767
• Molecular Formular: C19H19N7O
• Molecular Mass: 361.40046
• Monoisotopic Mass: 361.16510826
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NCc1nc(on1)Cc1ccccc1
• Canonical SMILES: Cn1nc(c(c1)c1ccnc(n1)NCc1noc(n1)Cc1ccccc1)C
• InChI: InChI=1S/C19H19N7O/c1-13-15(12-26(2)24-13)16-8-9-20-19(22-16)21-11-17-23-18(27-25-17)10-14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3,(H,20,21,22)
• InChIKey: AYHXDMHSIRUJRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-amine
• Synonyms: N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.197291
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.799424
• LogD (pH = 7.4): 2.8015192
• Log P: 2.8015466
• Molar Refractivity: 115.0232 cm^3
• Polarizability: 38.86057 Å^3
• Polar Surface Area: 94.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.52
• LOG S: -3.13
• Polar Surface Area: 94.55 Å^2
• Rotatable Bonds: 6