N-cyclopropyl-2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-[(3-methylthiophen-2-yl)methyl]acetamide

• ChemBase ID: 604423
• Molecular Formular: C18H21N5OS
• Molecular Mass: 355.45724
• Monoisotopic Mass: 355.14668132
• SMILES: c12n(nc(n1)CC(=O)N(Cc1c(ccs1)C)C1CC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)nc(n2)CC(=O)N(C1CC1)Cc1sccc1C
• InChI: InChI=1S/C18H21N5OS/c1-11-6-7-25-15(11)10-22(14-4-5-14)17(24)9-16-20-18-19-12(2)8-13(3)23(18)21-16/h6-8,14H,4-5,9-10H2,1-3H3
• InChIKey: RYXSJVXBZFZBMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-[(3-methylthiophen-2-yl)methyl]acetamide
• IUPAC Traditional name: N-cyclopropyl-2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-[(3-methylthiophen-2-yl)methyl]acetamide
• Synonyms: N-cyclopropyl-2-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(3-methyl-2-thienyl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.343535
• LogD (pH = 7.4): 3.3435352
• Log P: 3.3435352
• Molar Refractivity: 109.6851 cm^3
• Polarizability: 36.603836 Å^3
• Polar Surface Area: 63.39 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: 2.05
• LOG S: -3.54
• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 5