N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-methyl-4-oxo-N-(propan-2-yl)-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 507471
• Molecular Formular: C16H19N5O3S
• Molecular Mass: 361.41876
• Monoisotopic Mass: 361.12086049
• SMILES: c1(c(c2c(s1)nc[nH]c2=O)C)C(=O)N(Cc1nnc(o1)CC)C(C)C
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)c1sc2c(c1C)c(=O)[nH]cn2)C(C)C
• InChI: InChI=1S/C16H19N5O3S/c1-5-10-19-20-11(24-10)6-21(8(2)3)16(23)13-9(4)12-14(22)17-7-18-15(12)25-13/h7-8H,5-6H2,1-4H3,(H,17,18,22)
• InChIKey: KWQMSJVVPKWTBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-methyl-4-oxo-N-(propan-2-yl)-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-isopropyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-isopropyl-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.789003
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.99105203
• LogD (pH = 7.4): 0.98953074
• Log P: 0.9910958
• Molar Refractivity: 95.9624 cm^3
• Polarizability: 34.114647 Å^3
• Polar Surface Area: 100.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.14
• LOG S: -2.81
• Polar Surface Area: 104.98 Å^2
• Rotatable Bonds: 5