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

• ChemBase ID: 394794
• Molecular Formular: C21H30N6O
• Molecular Mass: 382.5025
• Monoisotopic Mass: 382.24810961
• SMILES: c12n(nc(c1)CNc1c(C(=O)NC)cccn1)CCCN(C2)C1CCCCC1
• Canonical SMILES: CNC(=O)c1cccnc1NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C21H30N6O/c1-22-21(28)19-9-5-10-23-20(19)24-14-16-13-18-15-26(11-6-12-27(18)25-16)17-7-3-2-4-8-17/h5,9-10,13,17H,2-4,6-8,11-12,14-15H2,1H3,(H,22,28)(H,23,24)
• InChIKey: UWFMLTBNSUFVLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amino]-N-methylpyridine-3-carboxamide
• IUPAC Traditional name: 2-[({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amino]-N-methylpyridine-3-carboxamide
• Synonyms: 2-{[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]amino}-N-methylnicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.137121
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4434682
• LogD (pH = 7.4): 1.5134485
• Log P: 2.3300338
• Molar Refractivity: 123.7081 cm^3
• Polarizability: 41.889717 Å^3
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.97
• LOG S: -4.53
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 5