[2,2-dimethyl-3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)propyl]dimethylamine

• ChemBase ID: 684766
• Molecular Formular: C17H28N6
• Molecular Mass: 316.44442
• Monoisotopic Mass: 316.23754493
• SMILES: c1(nn2c(c1)CNCCC2)c1n(CC(CN(C)C)(C)C)ccn1
• Canonical SMILES: CN(CC(Cn1ccnc1c1nn2c(c1)CNCCC2)(C)C)C
• InChI: InChI=1S/C17H28N6/c1-17(2,12-21(3)4)13-22-9-7-19-16(22)15-10-14-11-18-6-5-8-23(14)20-15/h7,9-10,18H,5-6,8,11-13H2,1-4H3
• InChIKey: YTFCPJVOBJNGCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2,2-dimethyl-3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)propyl]dimethylamine
• IUPAC Traditional name: [2,2-dimethyl-3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)propyl]dimethylamine
• Synonyms: N,N,2,2-tetramethyl-3-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1H-imidazol-1-yl]-1-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -5.173792
• LogD (pH = 7.4): -2.3857632
• Log P: 1.3339967
• Molar Refractivity: 115.2082 cm^3
• Polarizability: 36.65218 Å^3
• Polar Surface Area: 50.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.15
• LOG S: -1.68
• Polar Surface Area: 50.91 Å^2
• Rotatable Bonds: 5