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

• ChemBase ID: 566203
• Molecular Formular: C16H20N6O2
• Molecular Mass: 328.369
• Monoisotopic Mass: 328.16477391
• SMILES: c12n(nc(c1)CNc1c(C(=O)N)cccn1)CCCN(C2)C(=O)C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNc1ncccc1C(=O)N
• InChI: InChI=1S/C16H20N6O2/c1-11(23)21-6-3-7-22-13(10-21)8-12(20-22)9-19-16-14(15(17)24)4-2-5-18-16/h2,4-5,8H,3,6-7,9-10H2,1H3,(H2,17,24)(H,18,19)
• InChIKey: FCABYUXKSYFRTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.776154
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.65635186
• LogD (pH = 7.4): -0.4690702
• Log P: -0.46601856
• Molar Refractivity: 102.0684 cm^3
• Polarizability: 33.223427 Å^3
• Polar Surface Area: 106.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.05
• LOG S: -2.95
• Polar Surface Area: 106.14 Å^2
• Rotatable Bonds: 4