2-[4-({5-butyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)piperazin-1-yl]pyrimidine

• ChemBase ID: 717643
• Molecular Formular: C20H31N7
• Molecular Mass: 369.50704
• Monoisotopic Mass: 369.26409403
• SMILES: c12n(nc(c1)CN1CCN(c3ncccn3)CC1)CCCN(C2)CCCC
• Canonical SMILES: CCCCN1CCCn2c(C1)cc(n2)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H31N7/c1-2-3-8-24-9-5-10-27-19(17-24)15-18(23-27)16-25-11-13-26(14-12-25)20-21-6-4-7-22-20/h4,6-7,15H,2-3,5,8-14,16-17H2,1H3
• InChIKey: MWEWEXCZHXXOJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-({5-butyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)piperazin-1-yl]pyrimidine
• IUPAC Traditional name: 2-[4-({5-butyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)piperazin-1-yl]pyrimidine
• Synonyms: 5-butyl-2-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.3955622
• LogD (pH = 7.4): 0.8468817
• Log P: 1.9912217
• Molar Refractivity: 121.331 cm^3
• Polarizability: 41.529964 Å^3
• Polar Surface Area: 53.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.01
• LOG S: -2.6
• Polar Surface Area: 53.32 Å^2
• Rotatable Bonds: 6