N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(methylsulfanyl)pyrimidin-4-amine

• ChemBase ID: 573361
• Molecular Formular: C14H20N6O2S2
• Molecular Mass: 368.4776
• Monoisotopic Mass: 368.10891591
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNc2nc(ncc2)SC)CCC1)C
• Canonical SMILES: CSc1nccc(n1)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C14H20N6O2S2/c1-23-14-15-5-4-13(17-14)16-9-11-8-12-10-19(24(2,21)22)6-3-7-20(12)18-11/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,15,16,17)
• InChIKey: JAFWPAXQDJSQRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(methylsulfanyl)pyrimidin-4-amine
• IUPAC Traditional name: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(methylsulfanyl)pyrimidin-4-amine
• Synonyms: N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-(methylthio)pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.426538
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.21301085
• LogD (pH = 7.4): 0.12275178
• Log P: 0.12954518
• Molar Refractivity: 108.1171 cm^3
• Polarizability: 36.691658 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.95
• LOG S: -2.7
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 4