1-methyl-2-(5-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)-1H-1,3-benzodiazole

• ChemBase ID: 508579
• Molecular Formular: C21H20N8
• Molecular Mass: 384.4371
• Monoisotopic Mass: 384.18109268
• SMILES: c1(c2nn3c(c2)CN(Cc2c4n(nc2)cccn4)CC3)nc2c(n1C)cccc2
• Canonical SMILES: Cn1c(nc2c1cccc2)c1nn2c(c1)CN(CC2)Cc1cnn2c1nccc2
• InChI: InChI=1S/C21H20N8/c1-26-19-6-3-2-5-17(19)24-21(26)18-11-16-14-27(9-10-28(16)25-18)13-15-12-23-29-8-4-7-22-20(15)29/h2-8,11-12H,9-10,13-14H2,1H3
• InChIKey: OHQCDJYTEYNYKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-(5-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-methyl-2-(5-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)-1,3-benzodiazole
• Synonyms: 3-{[2-(1-methyl-1H-benzimidazol-2-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]methyl}pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.104329
• LogD (pH = 7.4): 2.3218977
• Log P: 2.4157336
• Molar Refractivity: 142.2776 cm^3
• Polarizability: 43.233467 Å^3
• Polar Surface Area: 69.07 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: 2.77
• LOG S: -4.47
• Polar Surface Area: 69.07 Å^2
• Rotatable Bonds: 3