N-(2-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)-2-(pyridin-3-yl)acetamide

• ChemBase ID: 604604
• Molecular Formular: C17H24N6O
• Molecular Mass: 328.41206
• Monoisotopic Mass: 328.20115942
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)Cc1cnccc1)C(C)C
• Canonical SMILES: O=C(NC(c1nnc2n1CCNCC2)C(C)C)Cc1cccnc1
• InChI: InChI=1S/C17H24N6O/c1-12(2)16(20-15(24)10-13-4-3-6-19-11-13)17-22-21-14-5-7-18-8-9-23(14)17/h3-4,6,11-12,16,18H,5,7-10H2,1-2H3,(H,20,24)
• InChIKey: ZPUBTRYNZLKTOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)-2-(pyridin-3-yl)acetamide
• IUPAC Traditional name: N-(2-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)-2-(pyridin-3-yl)acetamide
• Synonyms: N-[2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]-2-pyridin-3-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.691205
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.2043612
• LogD (pH = 7.4): -1.6392148
• Log P: -0.09428838
• Molar Refractivity: 92.7298 cm^3
• Polarizability: 35.22488 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.57
• LOG S: -1.12
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 5