2-({2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}sulfonyl)benzonitrile

• ChemBase ID: 419683
• Molecular Formular: C17H18N4O3S
• Molecular Mass: 358.41482
• Monoisotopic Mass: 358.10996146
• SMILES: S(=O)(=O)(N1CCc2c(=O)n(c(nc2CC1)C)C)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1S(=O)(=O)N1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C17H18N4O3S/c1-12-19-15-8-10-21(9-7-14(15)17(22)20(12)2)25(23,24)16-6-4-3-5-13(16)11-18/h3-6H,7-10H2,1-2H3
• InChIKey: YBELQUBGOQBFLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}sulfonyl)benzonitrile
• IUPAC Traditional name: 2-{2,3-dimethyl-4-oxo-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-ylsulfonyl}benzonitrile
• Synonyms: 2-[(2,3-dimethyl-4-oxo-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepin-7-yl)sulfonyl]benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.25303268
• LogD (pH = 7.4): 0.25303414
• Log P: 0.25303417
• Molar Refractivity: 94.5697 cm^3
• Polarizability: 36.133118 Å^3
• Polar Surface Area: 93.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.32
• LOG S: -3.66
• Polar Surface Area: 96.06 Å^2
• Rotatable Bonds: 1