N-({3-methanesulfonylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine

• ChemBase ID: 575471
• Molecular Formular: C19H22N4O2S
• Molecular Mass: 370.46858
• Monoisotopic Mass: 370.14634696
• SMILES: c12c(S(=O)(=O)C)cnn1cc(cn2)CN(C1c2c(CCC1)cccc2)C
• Canonical SMILES: CN(C1CCCc2c1cccc2)Cc1cnc2n(c1)ncc2S(=O)(=O)C
• InChI: InChI=1S/C19H22N4O2S/c1-22(17-9-5-7-15-6-3-4-8-16(15)17)12-14-10-20-19-18(26(2,24)25)11-21-23(19)13-14/h3-4,6,8,10-11,13,17H,5,7,9,12H2,1-2H3
• InChIKey: DIKOKTRORYUQGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-methanesulfonylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
• IUPAC Traditional name: N-({3-methanesulfonylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
• Synonyms: N-methyl-N-{[3-(methylsulfonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl}-1,2,3,4-tetrahydro-1-naphthalenamine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 67.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 19.424456
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7150414
• LogD (pH = 7.4): 2.0236948
• Log P: 2.147944
• Molar Refractivity: 113.1143 cm^3
• Polarizability: 39.743362 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 67.57 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0
• Log P: 1.28
• LOG S: -1.99