5-({methyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino}methyl)-N-(oxolan-2-ylmethyl)pyrimidin-2-amine

• ChemBase ID: 319814
• Molecular Formular: C15H22N6O2
• Molecular Mass: 318.37418
• Monoisotopic Mass: 318.18042397
• SMILES: n1c(onc1C)CN(Cc1cnc(nc1)NCC1OCCC1)C
• Canonical SMILES: CN(Cc1onc(n1)C)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C15H22N6O2/c1-11-19-14(23-20-11)10-21(2)9-12-6-16-15(17-7-12)18-8-13-4-3-5-22-13/h6-7,13H,3-5,8-10H2,1-2H3,(H,16,17,18)
• InChIKey: OBLHMXOPNGDSLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({methyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino}methyl)-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• IUPAC Traditional name: 5-({methyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino}methyl)-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• Synonyms: 5-({methyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino}methyl)-N-(tetrahydrofuran-2-ylmethyl)pyrimidin-2-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 7
• H Donor: 1
• Log P: -0.15
• LOG S: -1.7
• Polar Surface Area: 89.2 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.629156
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.23878106
• LogD (pH = 7.4): 0.64785063
• Log P: 0.65660614
• Molar Refractivity: 88.8396 cm^3
• Polarizability: 32.41375 Å^3
• Polar Surface Area: 89.2 Å^2
• Rotatable Bonds: 7