N-methyl-2-(2-methyl-1,3-thiazol-4-yl)-N-[1-(pyrimidin-4-yl)ethyl]acetamide

• ChemBase ID: 649858
• Molecular Formular: C13H16N4OS
• Molecular Mass: 276.35734
• Monoisotopic Mass: 276.10448215
• SMILES: C(=O)(N(C(c1ncncc1)C)C)Cc1nc(sc1)C
• Canonical SMILES: O=C(N(C(c1ccncn1)C)C)Cc1csc(n1)C
• InChI: InChI=1S/C13H16N4OS/c1-9(12-4-5-14-8-15-12)17(3)13(18)6-11-7-19-10(2)16-11/h4-5,7-9H,6H2,1-3H3
• InChIKey: ZXPLDSPAALTXLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-(2-methyl-1,3-thiazol-4-yl)-N-[1-(pyrimidin-4-yl)ethyl]acetamide
• IUPAC Traditional name: N-methyl-2-(2-methyl-1,3-thiazol-4-yl)-N-[1-(pyrimidin-4-yl)ethyl]acetamide
• Synonyms: N-methyl-2-(2-methyl-1,3-thiazol-4-yl)-N-[1-(4-pyrimidinyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8689309
• LogD (pH = 7.4): 0.87029296
• Log P: 0.87031037
• Molar Refractivity: 73.5069 cm^3
• Polarizability: 28.111517 Å^3
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.55
• LOG S: -2.06
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 4