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

• ChemBase ID: 541724
• Molecular Formular: C14H20N6O2S
• Molecular Mass: 336.4126
• Monoisotopic Mass: 336.13684491
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNc2nc(ncc2)C)CCC1)C
• Canonical SMILES: Cc1nccc(n1)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C14H20N6O2S/c1-11-15-5-4-14(17-11)16-9-12-8-13-10-19(23(2,21)22)6-3-7-20(13)18-12/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,15,16,17)
• InChIKey: FSQOAVMCDBNYRJ-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-methylpyrimidin-4-amine
• IUPAC Traditional name: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methylpyrimidin-4-amine
• Synonyms: 2-methyl-N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.897848
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3008457
• LogD (pH = 7.4): -0.4254023
• Log P: -0.3856409
• Molar Refractivity: 100.0366 cm^3
• Polarizability: 33.538174 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.11
• LOG S: -2.87
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 3