2-methyl-4-oxo-N-(2,4,4-trimethylpentan-2-yl)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide

• ChemBase ID: 321920
• Molecular Formular: C18H30N4O2
• Molecular Mass: 334.4564
• Monoisotopic Mass: 334.23687622
• SMILES: c12c(=O)[nH]c(nc1CCN(C(=O)NC(CC(C)(C)C)(C)C)CC2)C
• Canonical SMILES: Cc1nc2CCN(CCc2c(=O)[nH]1)C(=O)NC(CC(C)(C)C)(C)C
• InChI: InChI=1S/C18H30N4O2/c1-12-19-14-8-10-22(9-7-13(14)15(23)20-12)16(24)21-18(5,6)11-17(2,3)4/h7-11H2,1-6H3,(H,21,24)(H,19,20,23)
• InChIKey: PMWHVKDJLSKLCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-oxo-N-(2,4,4-trimethylpentan-2-yl)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• IUPAC Traditional name: 2-methyl-4-oxo-N-(2,4,4-trimethylpentan-2-yl)-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• Synonyms: 2-methyl-4-oxo-N-(1,1,3,3-tetramethylbutyl)-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepine-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.2312155
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0618556
• LogD (pH = 7.4): 1.0563152
• Log P: 1.0619445
• Molar Refractivity: 95.7291 cm^3
• Polarizability: 36.470806 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.61
• LOG S: -3.02
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 3