2-({2-[(2-methoxyethyl)(methyl)amino]acetamido}methyl)-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase ID: 539576
• Molecular Formular: C17H30N6O3
• Molecular Mass: 366.4585
• Monoisotopic Mass: 366.23793885
• SMILES: c12n(nc(c1)CNC(=O)CN(CCOC)C)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: COCCN(CC(=O)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C)C
• InChI: InChI=1S/C17H30N6O3/c1-20(2)17(25)22-6-5-7-23-15(12-22)10-14(19-23)11-18-16(24)13-21(3)8-9-26-4/h10H,5-9,11-13H2,1-4H3,(H,18,24)
• InChIKey: KRGIOSVRZZBALW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[(2-methoxyethyl)(methyl)amino]acetamido}methyl)-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC Traditional name: 2-({2-[(2-methoxyethyl)(methyl)amino]acetamido}methyl)-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• Synonyms: 2-({[N-(2-methoxyethyl)-N-methylglycyl]amino}methyl)-N,N-dimethyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.748288
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.3140643
• LogD (pH = 7.4): -1.840083
• Log P: -1.6377506
• Molar Refractivity: 110.8868 cm^3
• Polarizability: 38.007374 Å^3
• Polar Surface Area: 82.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.57
• LOG S: -1.84
• Polar Surface Area: 82.94 Å^2
• Rotatable Bonds: 7