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

• ChemBase ID: 433584
• Molecular Formular: C13H18N6O2S
• Molecular Mass: 322.38602
• Monoisotopic Mass: 322.12119485
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNc2ncccn2)CCC1)C
• Canonical SMILES: CS(=O)(=O)N1CCCn2c(C1)cc(n2)CNc1ncccn1
• InChI: InChI=1S/C13H18N6O2S/c1-22(20,21)18-6-3-7-19-12(10-18)8-11(17-19)9-16-13-14-4-2-5-15-13/h2,4-5,8H,3,6-7,9-10H2,1H3,(H,14,15,16)
• InChIKey: VHCMWLJTRZOLHC-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)pyrimidin-2-amine
• IUPAC Traditional name: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyrimidin-2-amine
• Synonyms: N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9401865
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0961897
• LogD (pH = 7.4): -1.0931683
• Log P: -1.0931295
• Molar Refractivity: 95.0447 cm^3
• Polarizability: 31.786093 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: -0.47
• LOG S: -2.46
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 3