dimethyl({5-[1-(pyridine-2-carbonyl)piperidin-4-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amine

• ChemBase ID: 599513
• Molecular Formular: C21H30N6O
• Molecular Mass: 382.5025
• Monoisotopic Mass: 382.24810961
• SMILES: c12n(nc(c1)CN(C)C)CCCN(C2)C1CCN(C(=O)c2ncccc2)CC1
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CCC2)C1CCN(CC1)C(=O)c1ccccn1)C
• InChI: InChI=1S/C21H30N6O/c1-24(2)15-17-14-19-16-26(10-5-11-27(19)23-17)18-7-12-25(13-8-18)21(28)20-6-3-4-9-22-20/h3-4,6,9,14,18H,5,7-8,10-13,15-16H2,1-2H3
• InChIKey: XRRWEEFOPXJJSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({5-[1-(pyridine-2-carbonyl)piperidin-4-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amine
• IUPAC Traditional name: dimethyl({5-[1-(pyridine-2-carbonyl)piperidin-4-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amine
• Synonyms: N,N-dimethyl-1-{5-[1-(2-pyridinylcarbonyl)-4-piperidinyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.356646
• LogD (pH = 7.4): -0.37476978
• Log P: 0.44986
• Molar Refractivity: 122.1624 cm^3
• Polarizability: 42.27852 Å^3
• Polar Surface Area: 57.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.28
• LOG S: -3.06
• Polar Surface Area: 57.5 Å^2
• Rotatable Bonds: 4