methyl({pyrazolo[1,5-a]pyrimidin-3-ylmethyl})[1-(thiophen-2-yl)ethyl]amine

• ChemBase ID: 674549
• Molecular Formular: C14H16N4S
• Molecular Mass: 272.36864
• Monoisotopic Mass: 272.10956753
• SMILES: c1(c2n(nc1)cccn2)CN(C(c1sccc1)C)C
• Canonical SMILES: CN(C(c1cccs1)C)Cc1cnn2c1nccc2
• InChI: InChI=1S/C14H16N4S/c1-11(13-5-3-8-19-13)17(2)10-12-9-16-18-7-4-6-15-14(12)18/h3-9,11H,10H2,1-2H3
• InChIKey: AYWGWJVQSMZISL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({pyrazolo[1,5-a]pyrimidin-3-ylmethyl})[1-(thiophen-2-yl)ethyl]amine
• IUPAC Traditional name: methyl({pyrazolo[1,5-a]pyrimidin-3-ylmethyl})[1-(thiophen-2-yl)ethyl]amine
• Synonyms: N-methyl-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1-(2-thienyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.19063514
• LogD (pH = 7.4): 1.9536715
• Log P: 2.648299
• Molar Refractivity: 88.2376 cm^3
• Polarizability: 29.517246 Å^3
• Polar Surface Area: 33.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.53
• LOG S: -2.34
• Polar Surface Area: 33.43 Å^2
• Rotatable Bonds: 4