2-[({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amino]-6-methylpyridine-3-carbonitrile

• ChemBase ID: 413560
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c12n(nc(c1)CNc1c(C#N)ccc(n1)C)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: N#Cc1ccc(nc1NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1)C
• InChI: InChI=1S/C20H24N6O/c1-14-6-7-16(11-21)19(23-14)22-12-17-10-18-13-25(8-3-9-26(18)24-17)20(27)15-4-2-5-15/h6-7,10,15H,2-5,8-9,12-13H2,1H3,(H,22,23)
• InChIKey: GDFVJMKXSGDITC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amino]-6-methylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-[({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amino]-6-methylpyridine-3-carbonitrile
• Synonyms: 2-({[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}amino)-6-methylnicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.162813
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2386228
• LogD (pH = 7.4): 1.2450893
• Log P: 1.2451724
• Molar Refractivity: 115.3033 cm^3
• Polarizability: 38.74104 Å^3
• Polar Surface Area: 86.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.55
• LOG S: -3.45
• Polar Surface Area: 86.84 Å^2
• Rotatable Bonds: 4