1-[2-({[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino}methyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethan-1-one

• ChemBase ID: 585134
• Molecular Formular: C21H30N6O
• Molecular Mass: 382.5025
• Monoisotopic Mass: 382.24810961
• SMILES: c12n(nc(c1)CNC1CCN(Cc3ncccc3)CC1)CCCN(C2)C(=O)C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C21H30N6O/c1-17(28)26-9-4-10-27-21(16-26)13-20(24-27)14-23-18-6-11-25(12-7-18)15-19-5-2-3-8-22-19/h2-3,5,8,13,18,23H,4,6-7,9-12,14-16H2,1H3
• InChIKey: UMOKNOQBELGBFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino}methyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethan-1-one
• IUPAC Traditional name: 1-[2-({[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino}methyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
• Synonyms: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-1-(pyridin-2-ylmethyl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.8324804
• LogD (pH = 7.4): -1.6650268
• Log P: -0.36726767
• Molar Refractivity: 120.6596 cm^3
• Polarizability: 42.566807 Å^3
• Polar Surface Area: 66.29 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: -0.51
• LOG S: -1.56
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 5