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

• ChemBase ID: 750837
• Molecular Formular: C15H22N6O2
• Molecular Mass: 318.37418
• Monoisotopic Mass: 318.18042397
• SMILES: c1(nnc(o1)C)CN(Cc1cnc(nc1)NCC1OCCC1)C
• Canonical SMILES: CN(Cc1nnc(o1)C)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C15H22N6O2/c1-11-19-20-14(23-11)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: BIDKHGNSAQTJIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.629156
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.987098
• LogD (pH = 7.4): -0.54642373
• Log P: -0.53657055
• Molar Refractivity: 88.9654 cm^3
• Polarizability: 32.414143 Å^3
• Polar Surface Area: 89.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

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