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

• ChemBase ID: 695239
• Molecular Formular: C15H21N7O
• Molecular Mass: 315.37354
• Monoisotopic Mass: 315.18075833
• SMILES: n12c(nnc1CCN(c1ncc(cn1)CC)CC2)CNC(=O)C
• Canonical SMILES: CCc1cnc(nc1)N1CCc2n(CC1)c(nn2)CNC(=O)C
• InChI: InChI=1S/C15H21N7O/c1-3-12-8-17-15(18-9-12)21-5-4-13-19-20-14(10-16-11(2)23)22(13)7-6-21/h8-9H,3-7,10H2,1-2H3,(H,16,23)
• InChIKey: GCSQJNSIQHYMFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.99021
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.18135451
• LogD (pH = 7.4): -0.1798022
• Log P: -0.17978138
• Molar Refractivity: 88.721 cm^3
• Polarizability: 32.07375 Å^3
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.15
• LOG S: -2.94
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 4