methyl 5-[(2-ethylpyrimidin-4-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase ID: 541892
• Molecular Formular: C16H21N5O2
• Molecular Mass: 315.37024
• Monoisotopic Mass: 315.16952494
• SMILES: c1(nn2c(c1)CN(Cc1nc(ncc1)CC)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)Cc1ccnc(n1)CC
• InChI: InChI=1S/C16H21N5O2/c1-3-15-17-6-5-12(18-15)10-20-7-4-8-21-13(11-20)9-14(19-21)16(22)23-2/h5-6,9H,3-4,7-8,10-11H2,1-2H3
• InChIKey: YAVZDOLGFLRTBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.17054825
• LogD (pH = 7.4): 1.0767359
• Log P: 1.1810915
• Molar Refractivity: 97.9373 cm^3
• Polarizability: 32.923725 Å^3
• Polar Surface Area: 73.14 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: -0.42
• LOG S: -1.44
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 5