N-{2-[ethyl(methyl)amino]butyl}-2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 387058
• Molecular Formular: C16H27N5
• Molecular Mass: 289.41908
• Monoisotopic Mass: 289.22664589
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCC(N(CC)C)CC)C
• Canonical SMILES: CCN(C(CNc1cc(C)nc2n1nc(c2C)C)CC)C
• InChI: InChI=1S/C16H27N5/c1-7-14(20(6)8-2)10-17-15-9-11(3)18-16-12(4)13(5)19-21(15)16/h9,14,17H,7-8,10H2,1-6H3
• InChIKey: RANPUAVRXYXUEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[ethyl(methyl)amino]butyl}-2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: N-{2-[ethyl(methyl)amino]butyl}-2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: N~2~-ethyl-N~2~-methyl-N~1~-(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)-1,2-butanediamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1179243
• LogD (pH = 7.4): 0.023055354
• Log P: 2.3057535
• Molar Refractivity: 99.1554 cm^3
• Polarizability: 33.225742 Å^3
• Polar Surface Area: 45.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.31
• LOG S: -3.13
• Polar Surface Area: 45.46 Å^2
• Rotatable Bonds: 6