5-(4-amino-5-methylpyrimidin-2-yl)-N-(2-hydroxyethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 654625
• Molecular Formular: C15H21N7O2
• Molecular Mass: 331.37294
• Monoisotopic Mass: 331.17567295
• SMILES: c1(nn2c(c1)CN(c1nc(c(cn1)C)N)CCC2)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nn2c(c1)CN(CCC2)c1ncc(c(n1)N)C
• InChI: InChI=1S/C15H21N7O2/c1-10-8-18-15(19-13(10)16)21-4-2-5-22-11(9-21)7-12(20-22)14(24)17-3-6-23/h7-8,23H,2-6,9H2,1H3,(H,17,24)(H2,16,18,19)
• InChIKey: HJYSZYYKLBOGFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-amino-5-methylpyrimidin-2-yl)-N-(2-hydroxyethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: 5-(4-amino-5-methylpyrimidin-2-yl)-N-(2-hydroxyethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: 5-(4-amino-5-methylpyrimidin-2-yl)-N-(2-hydroxyethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.020545
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.2929512
• LogD (pH = 7.4): -0.26315957
• Log P: -0.15364793
• Molar Refractivity: 103.3373 cm^3
• Polarizability: 32.772316 Å^3
• Polar Surface Area: 122.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.17
• LOG S: -2.78
• Polar Surface Area: 122.19 Å^2
• Rotatable Bonds: 4