1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-4-(3-methylpyridin-4-yl)-1,4-diazepane

• ChemBase ID: 742021
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: n1c(onc1C)c1cnc(N2CCN(c3c(cncc3)C)CCC2)cc1
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C19H22N6O/c1-14-12-20-7-6-17(14)24-8-3-9-25(11-10-24)18-5-4-16(13-21-18)19-22-15(2)23-26-19/h4-7,12-13H,3,8-11H2,1-2H3
• InChIKey: HXLJUSJYOUTZSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-4-(3-methylpyridin-4-yl)-1,4-diazepane
• IUPAC Traditional name: 1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-4-(3-methylpyridin-4-yl)-1,4-diazepane
• Synonyms: 1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-4-(3-methyl-4-pyridinyl)-1,4-diazepane

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 0
• Log P: 2.67
• LOG S: -4.04
• Polar Surface Area: 71.18 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.0201356
• LogD (pH = 7.4): 2.1656096
• Log P: 3.1146927
• Molar Refractivity: 113.2836 cm^3
• Polarizability: 37.79609 Å^3
• Polar Surface Area: 71.18 Å^2
• Rotatable Bonds: 3