7-chloro-2-({2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase ID: 709134
• Molecular Formular: C18H20ClN5O2
• Molecular Mass: 373.8367
• Monoisotopic Mass: 373.13055259
• SMILES: n12c(nc(cc1=O)CN1C(c3nc(no3)C(C)C)CCC1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2n(c1)c(=O)cc(n2)CN1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C18H20ClN5O2/c1-11(2)17-21-18(26-22-17)14-4-3-7-23(14)10-13-8-16(25)24-9-12(19)5-6-15(24)20-13/h5-6,8-9,11,14H,3-4,7,10H2,1-2H3
• InChIKey: YPGUKEFOCPVWIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2-({2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 7-chloro-2-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}pyrido[1,2-a]pyrimidin-4-one
• Synonyms: 7-chloro-2-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6792176
• LogD (pH = 7.4): 3.2894244
• Log P: 3.3068113
• Molar Refractivity: 102.4027 cm^3
• Polarizability: 37.2668 Å^3
• Polar Surface Area: 74.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.74
• LOG S: -3.41
• Polar Surface Area: 76.53 Å^2
• Rotatable Bonds: 4