2-(methylsulfanyl)-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyridine-3-carboxamide

• ChemBase ID: 821451
• Molecular Formular: C18H25N5OS
• Molecular Mass: 359.489
• Monoisotopic Mass: 359.17798145
• SMILES: c12n(nc(c1)CNC(=O)c1c(nccc1)SC)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)c1cccnc1SC
• InChI: InChI=1S/C18H25N5OS/c1-3-8-22-9-5-10-23-15(13-22)11-14(21-23)12-20-17(24)16-6-4-7-19-18(16)25-2/h4,6-7,11H,3,5,8-10,12-13H2,1-2H3,(H,20,24)
• InChIKey: ZINCMPRTMGJDRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyridine-3-carboxamide
• IUPAC Traditional name: 2-(methylsulfanyl)-N-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyridine-3-carboxamide
• Synonyms: 2-(methylthio)-N-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.250712
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0168624
• LogD (pH = 7.4): 0.7209828
• Log P: 1.9155325
• Molar Refractivity: 114.5316 cm^3
• Polarizability: 39.01687 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.25
• LOG S: -3.74
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6