N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

• ChemBase ID: 499785
• Molecular Formular: C15H19N7O2S
• Molecular Mass: 361.42206
• Monoisotopic Mass: 361.13209388
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNc2c3c(ncn2)[nH]cc3)CCC1)C
• Canonical SMILES: CS(=O)(=O)N1CCCn2c(C1)cc(n2)CNc1ncnc2c1cc[nH]2
• InChI: InChI=1S/C15H19N7O2S/c1-25(23,24)21-5-2-6-22-12(9-21)7-11(20-22)8-17-15-13-3-4-16-14(13)18-10-19-15/h3-4,7,10H,2,5-6,8-9H2,1H3,(H2,16,17,18,19)
• InChIKey: VAHKKDZTDQWDEO-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)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• Synonyms: N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.588552
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.2648325
• LogD (pH = 7.4): -0.9378701
• Log P: -0.7112339
• Molar Refractivity: 106.4513 cm^3
• Polarizability: 36.302326 Å^3
• Polar Surface Area: 108.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.17
• LOG S: -3.29
• Polar Surface Area: 108.8 Å^2
• Rotatable Bonds: 3