N-cyclopropyl-5-(dimethoxy-1,3,5-triazin-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 469898
• Molecular Formular: C16H21N7O3
• Molecular Mass: 359.38304
• Monoisotopic Mass: 359.17058757
• SMILES: c1(nc(nc(n1)OC)OC)N1Cc2n(nc(c2)C(=O)NC2CC2)CCC1
• Canonical SMILES: COc1nc(nc(n1)OC)N1CCCn2c(C1)cc(n2)C(=O)NC1CC1
• InChI: InChI=1S/C16H21N7O3/c1-25-15-18-14(19-16(20-15)26-2)22-6-3-7-23-11(9-22)8-12(21-23)13(24)17-10-4-5-10/h8,10H,3-7,9H2,1-2H3,(H,17,24)
• InChIKey: NJVGLOBFXARNFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-5-(dimethoxy-1,3,5-triazin-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: N-cyclopropyl-5-(dimethoxy-1,3,5-triazin-2-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: N-cyclopropyl-5-(4,6-dimethoxy-1,3,5-triazin-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: 8
• H Donor: 1
• LogD (pH = 5.5): 1.5712442
• LogD (pH = 7.4): 1.5712911
• Log P: 1.5712917
• Molar Refractivity: 106.8188 cm^3
• Polarizability: 34.58211 Å^3
• Polar Surface Area: 107.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.41
• LOG S: -3.02
• Polar Surface Area: 107.29 Å^2
• Rotatable Bonds: 5