N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide

• ChemBase ID: 514092
• Molecular Formular: C16H18N6O3S
• Molecular Mass: 374.41752
• Monoisotopic Mass: 374.11610947
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)N(Cc2nnc(o2)CC)CC)cn1)O
• Canonical SMILES: CCN(C(=O)c1cnc(nc1O)c1csc(n1)C)Cc1nnc(o1)CC
• InChI: InChI=1S/C16H18N6O3S/c1-4-12-20-21-13(25-12)7-22(5-2)16(24)10-6-17-14(19-15(10)23)11-8-26-9(3)18-11/h6,8H,4-5,7H2,1-3H3,(H,17,19,23)
• InChIKey: QEGTTZLENJAAOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide
• Synonyms: N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.578167
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.8405662
• LogD (pH = 7.4): 1.8402898
• Log P: 1.8405697
• Molar Refractivity: 107.2581 cm^3
• Polarizability: 35.789715 Å^3
• Polar Surface Area: 118.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.18
• LOG S: -3.39
• Polar Surface Area: 118.13 Å^2
• Rotatable Bonds: 6