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

• ChemBase ID: 566810
• Molecular Formular: C17H26N6O2S
• Molecular Mass: 378.49234
• Monoisotopic Mass: 378.1837951
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNc2nc(ncc2CCC)C)CCC1)C
• Canonical SMILES: CCCc1cnc(nc1NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C)C
• InChI: InChI=1S/C17H26N6O2S/c1-4-6-14-10-18-13(2)20-17(14)19-11-15-9-16-12-22(26(3,24)25)7-5-8-23(16)21-15/h9-10H,4-8,11-12H2,1-3H3,(H,18,19,20)
• InChIKey: WDKPIDVRLQRNJO-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-methyl-5-propylpyrimidin-4-amine
• IUPAC Traditional name: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methyl-5-propylpyrimidin-4-amine
• Synonyms: 2-methyl-N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-5-propylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.320711
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.24706642
• LogD (pH = 7.4): 0.9320486
• Log P: 0.9546444
• Molar Refractivity: 114.2798 cm^3
• Polarizability: 38.958965 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.42
• LOG S: -3.17
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 5