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

• ChemBase ID: 583349
• Molecular Formular: C15H22N6O
• Molecular Mass: 302.37478
• Monoisotopic Mass: 302.18550935
• SMILES: n1c(noc1CN(Cc1cnc(nc1)NC(C)C)C)C1CC1
• Canonical SMILES: CC(Nc1ncc(cn1)CN(Cc1onc(n1)C1CC1)C)C
• InChI: InChI=1S/C15H22N6O/c1-10(2)18-15-16-6-11(7-17-15)8-21(3)9-13-19-14(20-22-13)12-4-5-12/h6-7,10,12H,4-5,8-9H2,1-3H3,(H,16,17,18)
• InChIKey: KBGKAZFDLFGXDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.503522
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.403022
• LogD (pH = 7.4): 1.8067844
• Log P: 1.8153638
• Molar Refractivity: 87.1515 cm^3
• Polarizability: 31.690542 Å^3
• Polar Surface Area: 79.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.7
• LOG S: -0.99
• Polar Surface Area: 79.97 Å^2
• Rotatable Bonds: 7