2-[3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)piperidin-1-yl]pyrimidine

• ChemBase ID: 552581
• Molecular Formular: C19H24N8
• Molecular Mass: 364.44746
• Monoisotopic Mass: 364.21239281
• SMILES: c1(c2n(C3CN(c4ncccn4)CCC3)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1C1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C19H24N8/c1-4-15(14-25(9-1)19-22-6-2-7-23-19)26-11-8-21-18(26)17-12-16-13-20-5-3-10-27(16)24-17/h2,6-8,11-12,15,20H,1,3-5,9-10,13-14H2
• InChIKey: IKPVMERHMNKTQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)piperidin-1-yl]pyrimidine
• IUPAC Traditional name: 2-[3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)piperidin-1-yl]pyrimidine
• Synonyms: 2-{1-[1-(2-pyrimidinyl)-3-piperidinyl]-1H-imidazol-2-yl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6683486
• LogD (pH = 7.4): -0.034906924
• Log P: 1.4143221
• Molar Refractivity: 125.9035 cm^3
• Polarizability: 39.65161 Å^3
• Polar Surface Area: 76.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.17
• LOG S: -2.3
• Polar Surface Area: 76.69 Å^2
• Rotatable Bonds: 3