1-(2-ethyl-4-{[1-(1H-imidazol-2-yl)ethyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)-2-methoxyethan-1-one

• ChemBase ID: 396549
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: c1(c2c(nc(n1)CC)CCN(C(=O)COC)CC2)NC(c1ncc[nH]1)C
• Canonical SMILES: COCC(=O)N1CCc2c(CC1)nc(nc2NC(c1ncc[nH]1)C)CC
• InChI: InChI=1S/C18H26N6O2/c1-4-15-22-14-6-10-24(16(25)11-26-3)9-5-13(14)18(23-15)21-12(2)17-19-7-8-20-17/h7-8,12H,4-6,9-11H2,1-3H3,(H,19,20)(H,21,22,23)
• InChIKey: ZRAYPQQGJYVIGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethyl-4-{[1-(1H-imidazol-2-yl)ethyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)-2-methoxyethan-1-one
• IUPAC Traditional name: 1-(2-ethyl-4-{[1-(1H-imidazol-2-yl)ethyl]amino}-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl)-2-methoxyethanone
• Synonyms: 2-ethyl-N-[1-(1H-imidazol-2-yl)ethyl]-7-(methoxyacetyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.540813
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.14748713
• LogD (pH = 7.4): 1.0180266
• Log P: 1.0447428
• Molar Refractivity: 100.6233 cm^3
• Polarizability: 37.460052 Å^3
• Polar Surface Area: 96.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.56
• LOG S: -2.29
• Polar Surface Area: 96.03 Å^2
• Rotatable Bonds: 6