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

• ChemBase ID: 679359
• Molecular Formular: C18H19N7O
• Molecular Mass: 349.38976
• Monoisotopic Mass: 349.16510826
• SMILES: c1(nn2c(c1)CN(c1nc(ncc1)N)CCC2)C(=O)Nc1ccccc1
• Canonical SMILES: Nc1nccc(n1)N1CCCn2c(C1)cc(n2)C(=O)Nc1ccccc1
• InChI: InChI=1S/C18H19N7O/c19-18-20-8-7-16(22-18)24-9-4-10-25-14(12-24)11-15(23-25)17(26)21-13-5-2-1-3-6-13/h1-3,5-8,11H,4,9-10,12H2,(H,21,26)(H2,19,20,22)
• InChIKey: AKPJRAHRIMRLSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.553118
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.73975
• LogD (pH = 7.4): 1.8130667
• Log P: 2.0406013
• Molar Refractivity: 113.5622 cm^3
• Polarizability: 36.407616 Å^3
• Polar Surface Area: 101.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.73
• LOG S: -3.23
• Polar Surface Area: 101.96 Å^2
• Rotatable Bonds: 3