N-methyl-6-(1-methylpiperidin-4-yl)-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrimidin-4-amine

• ChemBase ID: 581254
• Molecular Formular: C19H23N7O
• Molecular Mass: 365.43222
• Monoisotopic Mass: 365.19640839
• SMILES: n1c(noc1CN(c1cc(ncn1)C1CCN(CC1)C)C)c1ccncc1
• Canonical SMILES: CN1CCC(CC1)c1ncnc(c1)N(Cc1onc(n1)c1ccncc1)C
• InChI: InChI=1S/C19H23N7O/c1-25-9-5-14(6-10-25)16-11-17(22-13-21-16)26(2)12-18-23-19(24-27-18)15-3-7-20-8-4-15/h3-4,7-8,11,13-14H,5-6,9-10,12H2,1-2H3
• InChIKey: KIARLPJEQVFBSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-6-(1-methylpiperidin-4-yl)-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrimidin-4-amine
• IUPAC Traditional name: N-methyl-6-(1-methylpiperidin-4-yl)-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrimidin-4-amine
• Synonyms: N-methyl-6-(1-methylpiperidin-4-yl)-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.739525
• LogD (pH = 7.4): 1.0536813
• Log P: 2.247401
• Molar Refractivity: 115.5921 cm^3
• Polarizability: 39.214314 Å^3
• Polar Surface Area: 84.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.06
• LOG S: -1.76
• Polar Surface Area: 84.07 Å^2
• Rotatable Bonds: 5