2,2-dimethylpropyl 2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxylate

• ChemBase ID: 789308
• Molecular Formular: C16H25N3O3
• Molecular Mass: 307.388
• Monoisotopic Mass: 307.18959168
• SMILES: c12c(=O)n(c(nc1CCN(C(=O)OCC(C)(C)C)CC2)C)C
• Canonical SMILES: O=C(N1CCc2c(CC1)c(=O)n(c(n2)C)C)OCC(C)(C)C
• InChI: InChI=1S/C16H25N3O3/c1-11-17-13-7-9-19(15(21)22-10-16(2,3)4)8-6-12(13)14(20)18(11)5/h6-10H2,1-5H3
• InChIKey: KVGZXKUWYPNSCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethylpropyl 2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxylate
• IUPAC Traditional name: 2,2-dimethylpropyl 2,3-dimethyl-4-oxo-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carboxylate
• Synonyms: 2,2-dimethylpropyl 2,3-dimethyl-4-oxo-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepine-7-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0289494
• LogD (pH = 7.4): 1.028968
• Log P: 1.0289682
• Molar Refractivity: 84.864 cm^3
• Polarizability: 32.363274 Å^3
• Polar Surface Area: 62.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.84
• LOG S: -3.01
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 3