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

• ChemBase ID: 649143
• Molecular Formular: C17H22N6O
• Molecular Mass: 326.39618
• Monoisotopic Mass: 326.18550935
• SMILES: c1(nn2c(c1)CN(c1ncc(cn1)CC)CCC2)C(=O)NC1CC1
• Canonical SMILES: CCc1cnc(nc1)N1CCCn2c(C1)cc(n2)C(=O)NC1CC1
• InChI: InChI=1S/C17H22N6O/c1-2-12-9-18-17(19-10-12)22-6-3-7-23-14(11-22)8-15(21-23)16(24)20-13-4-5-13/h8-10,13H,2-7,11H2,1H3,(H,20,24)
• InChIKey: NQQXPVVPCGIWSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.168595
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6798978
• LogD (pH = 7.4): 1.681041
• Log P: 1.6810557
• Molar Refractivity: 103.8433 cm^3
• Polarizability: 33.90707 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.34
• LOG S: -2.72
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4