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

• ChemBase ID: 478707
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: n1c(noc1CN(Cc1cnc(nc1)NCC1OCCC1)C)c1ccccc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccccc1)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C20H24N6O2/c1-26(14-18-24-19(25-28-18)16-6-3-2-4-7-16)13-15-10-21-20(22-11-15)23-12-17-8-5-9-27-17/h2-4,6-7,10-11,17H,5,8-9,12-14H2,1H3,(H,21,22,23)
• InChIKey: GDYRSXHKWDJXAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.629156
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.7393737
• LogD (pH = 7.4): 2.4746351
• Log P: 2.4999456
• Molar Refractivity: 119.6263 cm^3
• Polarizability: 40.880287 Å^3
• Polar Surface Area: 89.2 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.36
• LOG S: -2.98
• Polar Surface Area: 89.2 Å^2
• Rotatable Bonds: 8