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

• ChemBase ID: 509545
• Molecular Formular: C19H28N6O2
• Molecular Mass: 372.46462
• Monoisotopic Mass: 372.22737417
• SMILES: n1c(noc1C1CCCC1)CN(Cc1cnc(nc1)NCC1OCCC1)C
• Canonical SMILES: CN(Cc1noc(n1)C1CCCC1)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C19H28N6O2/c1-25(13-17-23-18(27-24-17)15-5-2-3-6-15)12-14-9-20-19(21-10-14)22-11-16-7-4-8-26-16/h9-10,15-16H,2-8,11-13H2,1H3,(H,20,21,22)
• InChIKey: OALIMMKENVMGSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.629157
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.0974853
• LogD (pH = 7.4): 2.2106307
• Log P: 2.2122817
• Molar Refractivity: 105.4408 cm^3
• Polarizability: 39.029873 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: 1.34
• LOG S: -2.05
• Polar Surface Area: 89.2 Å^2
• Rotatable Bonds: 8