1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-4-methanesulfonyl-1,4-diazepane

• ChemBase ID: 402885
• Molecular Formular: C15H21N5O3S
• Molecular Mass: 351.42394
• Monoisotopic Mass: 351.13651056
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)N1CCN(S(=O)(=O)C)CCC1)C
• Canonical SMILES: Cc1cc2n(n1)c(C)cc(n2)C(=O)N1CCCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C15H21N5O3S/c1-11-9-14-16-13(10-12(2)20(14)17-11)15(21)18-5-4-6-19(8-7-18)24(3,22)23/h9-10H,4-8H2,1-3H3
• InChIKey: RRDBETKHYDOQLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-4-methanesulfonyl-1,4-diazepane
• IUPAC Traditional name: 1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-4-methanesulfonyl-1,4-diazepane
• Synonyms: 2,7-dimethyl-5-{[4-(methylsulfonyl)-1,4-diazepan-1-yl]carbonyl}pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.7034294
• LogD (pH = 7.4): -0.703243
• Log P: -0.7032407
• Molar Refractivity: 100.8023 cm^3
• Polarizability: 34.48756 Å^3
• Polar Surface Area: 87.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.35
• LOG S: -2.77
• Polar Surface Area: 87.88 Å^2
• Rotatable Bonds: 1