2-(morpholin-3-yl)-1-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethan-1-one

• ChemBase ID: 694582
• Molecular Formular: C15H25N5O2
• Molecular Mass: 307.3913
• Monoisotopic Mass: 307.20082507
• SMILES: n12c(nnc1CCN(C(=O)CC1NCCOC1)CC2)C(C)C
• Canonical SMILES: O=C(N1CCn2c(CC1)nnc2C(C)C)CC1NCCOC1
• InChI: InChI=1S/C15H25N5O2/c1-11(2)15-18-17-13-3-5-19(6-7-20(13)15)14(21)9-12-10-22-8-4-16-12/h11-12,16H,3-10H2,1-2H3
• InChIKey: KJOOPPCTJYXAQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-3-yl)-1-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethan-1-one
• IUPAC Traditional name: 1-{3-isopropyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-2-(morpholin-3-yl)ethanone
• Synonyms: 3-isopropyl-7-(3-morpholinylacetyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.910811
• LogD (pH = 7.4): -1.1938581
• Log P: -0.6217377
• Molar Refractivity: 84.2175 cm^3
• Polarizability: 32.127537 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.28
• LOG S: -1.66
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 3