N-methyl-2-{1-oxo-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-2-yl}-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase ID: 570207
• Molecular Formular: C16H19N5O2S
• Molecular Mass: 345.41936
• Monoisotopic Mass: 345.12594587
• SMILES: n1(c(=O)c2n(cn1)ccc2)CC(=O)N(Cc1nc(sc1)C(C)C)C
• Canonical SMILES: O=C(N(Cc1csc(n1)C(C)C)C)Cn1ncn2c(c1=O)ccc2
• InChI: InChI=1S/C16H19N5O2S/c1-11(2)15-18-12(9-24-15)7-19(3)14(22)8-21-16(23)13-5-4-6-20(13)10-17-21/h4-6,9-11H,7-8H2,1-3H3
• InChIKey: ZIUKYHZUZDPLIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-{1-oxo-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-2-yl}-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC Traditional name: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-2-{1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl}acetamide
• Synonyms: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-2-(1-oxopyrrolo[1,2-d][1,2,4]triazin-2(1H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.583098
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.87857044
• LogD (pH = 7.4): 0.87929976
• Log P: 0.8793091
• Molar Refractivity: 90.843 cm^3
• Polarizability: 34.1706 Å^3
• Polar Surface Area: 70.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.44
• LOG S: -2.09
• Polar Surface Area: 72.5 Å^2
• Rotatable Bonds: 5