3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-ethyl-N-(2-methylprop-2-en-1-yl)propanamide

• ChemBase ID: 736531
• Molecular Formular: C16H23N5O
• Molecular Mass: 301.38672
• Monoisotopic Mass: 301.19026038
• SMILES: c12n(c(c(c(n1)C)CCC(=O)N(CC(=C)C)CC)C)ncn2
• Canonical SMILES: CCN(C(=O)CCc1c(C)nc2n(c1C)ncn2)CC(=C)C
• InChI: InChI=1S/C16H23N5O/c1-6-20(9-11(2)3)15(22)8-7-14-12(4)19-16-17-10-18-21(16)13(14)5/h10H,2,6-9H2,1,3-5H3
• InChIKey: MORFTWJMBZZTGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-ethyl-N-(2-methylprop-2-en-1-yl)propanamide
• IUPAC Traditional name: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-ethyl-N-(2-methylprop-2-en-1-yl)propanamide
• Synonyms: 3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-ethyl-N-(2-methylprop-2-en-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5976281
• LogD (pH = 7.4): 1.5976295
• Log P: 1.5976295
• Molar Refractivity: 99.0636 cm^3
• Polarizability: 32.586906 Å^3
• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.65
• LOG S: -2.81
• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 6