1-[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-(pyridin-4-yl)-1,4-diazepane

• ChemBase ID: 858156
• Molecular Formular: C21H22N8
• Molecular Mass: 386.45298
• Monoisotopic Mass: 386.19674274
• SMILES: c12c(nc(nc1N1CCN(c3ccncc3)CCC1)c1cnccc1)n(nc2)C
• Canonical SMILES: Cn1ncc2c1nc(nc2N1CCCN(CC1)c1ccncc1)c1cccnc1
• InChI: InChI=1S/C21H22N8/c1-27-20-18(15-24-27)21(26-19(25-20)16-4-2-7-23-14-16)29-11-3-10-28(12-13-29)17-5-8-22-9-6-17/h2,4-9,14-15H,3,10-13H2,1H3
• InChIKey: RQULYJZXQOIWLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-(pyridin-4-yl)-1,4-diazepane
• IUPAC Traditional name: 1-[1-methyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-4-(pyridin-4-yl)-1,4-diazepane
• Synonyms: 1-methyl-6-(3-pyridinyl)-4-[4-(4-pyridinyl)-1,4-diazepan-1-yl]-1H-pyrazolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.4180918
• LogD (pH = 7.4): 1.5912453
• Log P: 2.4478936
• Molar Refractivity: 135.1594 cm^3
• Polarizability: 42.782734 Å^3
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.17
• LOG S: -3.02
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 3