5-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl}piperidin-2-one

• ChemBase ID: 670764
• Molecular Formular: C16H22N4O3
• Molecular Mass: 318.37088
• Monoisotopic Mass: 318.16919058
• SMILES: c12c(=O)n(c(nc1CCN(C(=O)C1CNC(=O)CC1)CC2)C)C
• Canonical SMILES: O=C1CCC(CN1)C(=O)N1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C16H22N4O3/c1-10-18-13-6-8-20(7-5-12(13)16(23)19(10)2)15(22)11-3-4-14(21)17-9-11/h11H,3-9H2,1-2H3,(H,17,21)
• InChIKey: PODCTBRXDNHKPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl}piperidin-2-one
• IUPAC Traditional name: 5-{2,3-dimethyl-4-oxo-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl}piperidin-2-one
• Synonyms: 2,3-dimethyl-7-[(6-oxopiperidin-3-yl)carbonyl]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.111899
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7456828
• LogD (pH = 7.4): -1.7456701
• Log P: -1.7456698
• Molar Refractivity: 85.3992 cm^3
• Polarizability: 32.187393 Å^3
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.99
• LOG S: -1.14
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 1