3-(2-oxo-2-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethyl)-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase ID: 342506
• Molecular Formular: C17H19N5O3S
• Molecular Mass: 373.42946
• Monoisotopic Mass: 373.12086049
• SMILES: c12c(=O)n(cnc1ccs2)CC(=O)N1C(c2nc(no2)C(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)C(C)C)Cn1cnc2c(c1=O)scc2
• InChI: InChI=1S/C17H19N5O3S/c1-10(2)15-19-16(25-20-15)12-4-3-6-22(12)13(23)8-21-9-18-11-5-7-26-14(11)17(21)24/h5,7,9-10,12H,3-4,6,8H2,1-2H3
• InChIKey: SMMALAKXDARYSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxo-2-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethyl)-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC Traditional name: 3-{2-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl}thieno[3,2-d]pyrimidin-4-one
• Synonyms: 3-{2-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]-2-oxoethyl}thieno[3,2-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.120108
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8767538
• LogD (pH = 7.4): 1.8767939
• Log P: 1.8767943
• Molar Refractivity: 98.054 cm^3
• Polarizability: 35.489742 Å^3
• Polar Surface Area: 91.9 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: 0.55
• LOG S: -2.39
• Polar Surface Area: 94.12 Å^2
• Rotatable Bonds: 4