methyl 5-[2-(pyrimidin-2-ylsulfanyl)acetyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase ID: 474219
• Molecular Formular: C15H17N5O3S
• Molecular Mass: 347.39218
• Monoisotopic Mass: 347.10521043
• SMILES: c1(nn2c(c1)CN(C(=O)CSc1ncccn1)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)CSc1ncccn1
• InChI: InChI=1S/C15H17N5O3S/c1-23-14(22)12-8-11-9-19(6-3-7-20(11)18-12)13(21)10-24-15-16-4-2-5-17-15/h2,4-5,8H,3,6-7,9-10H2,1H3
• InChIKey: RVAJKQUEAQAZNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[2-(pyrimidin-2-ylsulfanyl)acetyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC Traditional name: methyl 5-[2-(pyrimidin-2-ylsulfanyl)acetyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• Synonyms: methyl 5-[(pyrimidin-2-ylthio)acetyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.671415
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.3138293
• LogD (pH = 7.4): 0.3138931
• Log P: 0.31389394
• Molar Refractivity: 101.2182 cm^3
• Polarizability: 34.06682 Å^3
• Polar Surface Area: 90.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.16
• LOG S: -2.91
• Polar Surface Area: 90.21 Å^2
• Rotatable Bonds: 5