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

• ChemBase ID: 499398
• Molecular Formular: C16H23N7O
• Molecular Mass: 329.40012
• Monoisotopic Mass: 329.19640839
• SMILES: c1(nn2c(c1)CN(c1ncccn1)CCC2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nn2c(c1)CN(CCC2)c1ncccn1)C
• InChI: InChI=1S/C16H23N7O/c1-21(2)10-7-17-15(24)14-11-13-12-22(8-4-9-23(13)20-14)16-18-5-3-6-19-16/h3,5-6,11H,4,7-10,12H2,1-2H3,(H,17,24)
• InChIKey: FHZRVKWZWNBFLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.046482
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.6135523
• LogD (pH = 7.4): -0.8630461
• Log P: 0.27614564
• Molar Refractivity: 105.009 cm^3
• Polarizability: 34.396336 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.37
• LOG S: -1.92
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 5