N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-oxo-2-(propan-2-yl)-1,6-dihydropyrimidine-5-carboxamide

• ChemBase ID: 716623
• Molecular Formular: C14H18N4O2S
• Molecular Mass: 306.38332
• Monoisotopic Mass: 306.11504684
• SMILES: c1(c(=O)[nH]c(nc1)C(C)C)C(=O)NCc1nc(cs1)CC
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1cnc([nH]c1=O)C(C)C
• InChI: InChI=1S/C14H18N4O2S/c1-4-9-7-21-11(17-9)6-16-13(19)10-5-15-12(8(2)3)18-14(10)20/h5,7-8H,4,6H2,1-3H3,(H,16,19)(H,15,18,20)
• InChIKey: WBGAFOHDPGUONP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.953072
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0264918
• LogD (pH = 7.4): 1.0161484
• Log P: 1.0267531
• Molar Refractivity: 79.7107 cm^3
• Polarizability: 30.51567 Å^3
• Polar Surface Area: 83.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.11
• LOG S: -2.38
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5