4-(1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}piperidin-4-yl)-6-(pyrrolidin-1-yl)pyrimidine

• ChemBase ID: 322719
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: n1c(noc1COC)CN1CCC(c2cc(N3CCCC3)ncn2)CC1
• Canonical SMILES: COCc1onc(n1)CN1CCC(CC1)c1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C18H26N6O2/c1-25-12-18-21-16(22-26-18)11-23-8-4-14(5-9-23)15-10-17(20-13-19-15)24-6-2-3-7-24/h10,13-14H,2-9,11-12H2,1H3
• InChIKey: SEGNDXNNJCJYAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}piperidin-4-yl)-6-(pyrrolidin-1-yl)pyrimidine
• IUPAC Traditional name: 4-(1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}piperidin-4-yl)-6-(pyrrolidin-1-yl)pyrimidine
• Synonyms: 4-(1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-4-piperidinyl)-6-(1-pyrrolidinyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.1635993
• LogD (pH = 7.4): 1.7682556
• Log P: 1.7833321
• Molar Refractivity: 100.9567 cm^3
• Polarizability: 37.19192 Å^3
• Polar Surface Area: 80.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.39
• LOG S: -1.14
• Polar Surface Area: 80.41 Å^2
• Rotatable Bonds: 6